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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/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/test-ca39c4f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-ca39c4f0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -159.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.987948 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -51.650 Base-Backbone interact. energy: -0.093 local terms energy: -90.035346 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -138.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.452963 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.066 local terms energy: -81.762428 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -133.191496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191496 (E_RNA) where: Base-Base interactions energy: -54.359 where: short stacking energy: -54.262 Base-Backbone interact. energy: -0.006 local terms energy: -78.826694 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -8.503 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.695076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695076 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.257 local terms energy: -79.239870 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -6.243 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -123.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.515878 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.077 local terms energy: -74.821193 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -132.450400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.450400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.450400 (E_RNA) where: Base-Base interactions energy: -56.371 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.510 local terms energy: -75.569138 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -173.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446795 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.352 local terms energy: -78.837420 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -151.917545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.917545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.917545 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -37.276 Base-Backbone interact. energy: -1.480 local terms energy: -78.229396 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -109.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067351 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.304 local terms energy: -66.759069 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -109.356127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.356127 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.353 local terms energy: -74.532830 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -179.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.832143 (E_RNA) where: Base-Base interactions energy: -101.173 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.282 local terms energy: -78.377268 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -169.775093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.775093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.775093 (E_RNA) where: Base-Base interactions energy: -87.366 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.679 local terms energy: -81.730701 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -163.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.259641 (E_RNA) where: Base-Base interactions energy: -76.565 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.799 local terms energy: -85.894988 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -4.647 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -130.459876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.459876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.459876 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.380 local terms energy: -81.184039 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: 4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -134.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.113419 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -41.853 Base-Backbone interact. energy: -0.250 local terms energy: -78.675221 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -190.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339057 (E_RNA) where: Base-Base interactions energy: -104.408 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.083 local terms energy: -85.848131 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -177.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.157267 (E_RNA) where: Base-Base interactions energy: -107.993 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.188 local terms energy: -68.976885 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -124.475822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.475822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.475822 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -40.531 Base-Backbone interact. energy: -1.068 local terms energy: -80.740742 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -115.512807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.512807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.512807 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.142 local terms energy: -71.464838 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -121.029171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.029171 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.271 local terms energy: -67.465891 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -180.104482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.104482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.104482 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -54.536 Base-Backbone interact. energy: 0.265 local terms energy: -84.154006 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -153.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.890821 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -39.260 Base-Backbone interact. energy: -0.674 local terms energy: -77.139264 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -120.334151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334151 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -34.406 Base-Backbone interact. energy: 0.270 local terms energy: -79.930176 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -9.042 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -118.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.736589 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.055 local terms energy: -70.640551 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -114.222810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.222810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.222810 (E_RNA) where: Base-Base interactions energy: -45.499 where: short stacking energy: -41.146 Base-Backbone interact. energy: -0.004 local terms energy: -68.720562 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -254.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748042 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.826 local terms energy: -94.725647 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -214.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.215621 (E_RNA) where: Base-Base interactions energy: -118.581 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.199 local terms energy: -95.435825 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -167.213539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.213539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.213539 (E_RNA) where: Base-Base interactions energy: -86.928 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.221 local terms energy: -80.065287 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -123.763722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.763722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.763722 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -43.503 Base-Backbone interact. energy: 0.015 local terms energy: -75.033525 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -10.492 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: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -123.383271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.383271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.383271 (E_RNA) where: Base-Base interactions energy: -60.176 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.626 local terms energy: -62.581073 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -103.658206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658206 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -19.074 Base-Backbone interact. energy: -0.320 local terms energy: -62.306725 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: 7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -242.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658042 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.737 local terms energy: -102.646567 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -215.802299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.802299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.802299 (E_RNA) where: Base-Base interactions energy: -137.711 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.517 local terms energy: -77.574582 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -181.299021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.299021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.299021 (E_RNA) where: Base-Base interactions energy: -96.069 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.304 local terms energy: -84.926758 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -13.721 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -113.218603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.218603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.218603 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -48.021 Base-Backbone interact. energy: 0.040 local terms energy: -60.292559 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -8.108 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -117.773093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.773093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.773093 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.294 local terms energy: -74.794767 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -114.068437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.068437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.068437 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -38.018 Base-Backbone interact. energy: -0.381 local terms energy: -73.624973 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -253.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341710 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.238 local terms energy: -101.083365 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -21.387 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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -227.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.405382 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.369 local terms energy: -85.969434 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -156.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.884339 (E_RNA) where: Base-Base interactions energy: -85.779 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.009 local terms energy: -71.096796 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -1.957 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -127.431440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.431440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.431440 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.855 local terms energy: -74.391065 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -127.987320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.987320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.987320 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -38.612 Base-Backbone interact. energy: -0.111 local terms energy: -76.060518 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -105.853410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.853410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.853410 (E_RNA) where: Base-Base interactions energy: -39.404 where: short stacking energy: -31.373 Base-Backbone interact. energy: 0.900 local terms energy: -67.349809 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -396.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295563 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.135834 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -333.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378722 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.142 local terms energy: -112.713556 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -244.772961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.772961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.772961 (E_RNA) where: Base-Base interactions energy: -148.482 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.177 local terms energy: -96.114602 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -237.560915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.560915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.560915 (E_RNA) where: Base-Base interactions energy: -146.173 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.769 local terms energy: -90.618739 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -126.068301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.068301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.068301 (E_RNA) where: Base-Base interactions energy: -49.987 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.510 local terms energy: -75.570624 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.438 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -116.044673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.044673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.044673 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -41.274 Base-Backbone interact. energy: -0.473 local terms energy: -73.737026 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -121.104214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.104214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.104214 (E_RNA) where: Base-Base interactions energy: -54.856 where: short stacking energy: -46.096 Base-Backbone interact. energy: -0.220 local terms energy: -66.028206 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -110.310725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310725 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -32.042 Base-Backbone interact. energy: -0.354 local terms energy: -77.280191 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -386.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026134 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -117.262 Base-Backbone interact. energy: 0.503 local terms energy: -127.555115 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -325.385020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.385020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385020 (E_RNA) where: Base-Base interactions energy: -218.232 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.453 local terms energy: -106.700505 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -261.188839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.188839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.188839 (E_RNA) where: Base-Base interactions energy: -170.155 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.329 local terms energy: -90.704724 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -252.396998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.396998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.396998 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.625 local terms energy: -89.594183 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -17.095 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -210.427234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.427234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.427234 (E_RNA) where: Base-Base interactions energy: -120.728 where: short stacking energy: -58.975 Base-Backbone interact. energy: -1.120 local terms energy: -88.579235 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -129.265864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.265864 (E_RNA) where: Base-Base interactions energy: -56.002 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.095 local terms energy: -73.168474 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -159.927025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.927025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.927025 (E_RNA) where: Base-Base interactions energy: -84.338 where: short stacking energy: -51.309 Base-Backbone interact. energy: -0.335 local terms energy: -75.253260 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -113.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.743234 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -38.813 Base-Backbone interact. energy: 0.208 local terms energy: -69.723512 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.099698 (E_RNA) where: Base-Base interactions energy: -50.328 where: short stacking energy: -36.783 Base-Backbone interact. energy: 0.508 local terms energy: -53.279014 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -2.532 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -318.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428060 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.174 local terms energy: -107.750755 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -278.445647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.445647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.445647 (E_RNA) where: Base-Base interactions energy: -176.254 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.701 local terms energy: -101.490615 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -19.065 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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -179.948619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.948619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.948619 (E_RNA) where: Base-Base interactions energy: -91.311 where: short stacking energy: -48.210 Base-Backbone interact. energy: -1.937 local terms energy: -86.700866 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -224.494839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.494839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.494839 (E_RNA) where: Base-Base interactions energy: -125.756 where: short stacking energy: -70.059 Base-Backbone interact. energy: 2.426 local terms energy: -101.165679 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -139.388025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.388025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.388025 (E_RNA) where: Base-Base interactions energy: -56.772 where: short stacking energy: -46.429 Base-Backbone interact. energy: -0.191 local terms energy: -82.425124 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -7.427 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -181.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.507183 (E_RNA) where: Base-Base interactions energy: -94.211 where: short stacking energy: -61.034 Base-Backbone interact. energy: 1.910 local terms energy: -89.206350 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -121.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774186 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.703 local terms energy: -73.747347 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -104.799573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.799573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.799573 (E_RNA) where: Base-Base interactions energy: -31.663 where: short stacking energy: -31.493 Base-Backbone interact. energy: 0.189 local terms energy: -73.326029 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -6.491 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: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -332.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551153 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.025 local terms energy: -104.557206 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -280.724924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724924 (E_RNA) where: Base-Base interactions energy: -192.222 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.089 local terms energy: -88.413342 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -234.288180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.288180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.288180 (E_RNA) where: Base-Base interactions energy: -136.788 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.300 local terms energy: -97.200159 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -132.464194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.464194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.464194 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -40.187 Base-Backbone interact. energy: -0.565 local terms energy: -69.694415 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -130.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.853261 (E_RNA) where: Base-Base interactions energy: -60.565 where: short stacking energy: -46.139 Base-Backbone interact. energy: -0.684 local terms energy: -69.605153 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -114.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.820717 (E_RNA) where: Base-Base interactions energy: -38.623 where: short stacking energy: -24.238 Base-Backbone interact. energy: -0.517 local terms energy: -75.680483 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -121.967678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.967678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.967678 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.398 local terms energy: -66.629080 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -105.801966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.801966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.801966 (E_RNA) where: Base-Base interactions energy: -35.323 where: short stacking energy: -35.323 Base-Backbone interact. energy: 0.004 local terms energy: -70.483026 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159433 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -103.010 Base-Backbone interact. energy: -2.417 local terms energy: -112.321429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -299.367535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367535 (E_RNA) where: Base-Base interactions energy: -191.065 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.399 local terms energy: -107.904015 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -225.913652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.913652 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -64.730 Base-Backbone interact. energy: 0.489 local terms energy: -96.473484 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -16.136 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -141.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.374802 (E_RNA) where: Base-Base interactions energy: -62.128 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.391 local terms energy: -78.855966 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -138.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.967875 (E_RNA) where: Base-Base interactions energy: -52.887 where: short stacking energy: -52.887 Base-Backbone interact. energy: -0.088 local terms energy: -85.992981 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -128.284927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.284927 (E_RNA) where: Base-Base interactions energy: -48.183 where: short stacking energy: -46.402 Base-Backbone interact. energy: -0.060 local terms energy: -80.041472 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -109.189749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.189749 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.710 local terms energy: -66.520224 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -107.229267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.229267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.229267 (E_RNA) where: Base-Base interactions energy: -34.464 where: short stacking energy: -34.464 Base-Backbone interact. energy: -0.274 local terms energy: -72.491118 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -389.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882892 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.324 local terms energy: -127.169363 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -335.197960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197960 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.092 local terms energy: -104.161851 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -288.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.254665 (E_RNA) where: Base-Base interactions energy: -181.423 where: short stacking energy: -78.216 Base-Backbone interact. energy: -1.127 local terms energy: -105.704608 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -247.156324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.156324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156324 (E_RNA) where: Base-Base interactions energy: -143.627 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.506 local terms energy: -103.024003 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -20.513 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -144.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.897119 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -49.552 Base-Backbone interact. energy: 1.715 local terms energy: -80.126858 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -127.741898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741898 (E_RNA) where: Base-Base interactions energy: -48.201 where: short stacking energy: -43.027 Base-Backbone interact. energy: -0.063 local terms energy: -79.478054 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -123.636005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.636005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.636005 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -39.700 Base-Backbone interact. energy: -1.013 local terms energy: -60.915407 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -113.897591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.897591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.897591 (E_RNA) where: Base-Base interactions energy: -53.446 where: short stacking energy: -45.522 Base-Backbone interact. energy: 1.803 local terms energy: -62.254352 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -4.141 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -103.033864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.033864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.033864 (E_RNA) where: Base-Base interactions energy: -34.629 where: short stacking energy: -33.093 Base-Backbone interact. energy: -0.036 local terms energy: -68.369190 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -401.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286863 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.242 local terms energy: -122.306931 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -330.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871641 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.750 Base-Backbone interact. energy: 1.124 local terms energy: -110.983933 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -297.378008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.378008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.378008 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.259 local terms energy: -104.733119 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -247.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.422031 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.412 local terms energy: -91.468123 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -158.823175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.823175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.823175 (E_RNA) where: Base-Base interactions energy: -77.261 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.392 local terms energy: -81.170379 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -122.741717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.741717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.741717 (E_RNA) where: Base-Base interactions energy: -52.240 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.496 local terms energy: -70.005797 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -14.143 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -124.754350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.754350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.754350 (E_RNA) where: Base-Base interactions energy: -40.548 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.721 local terms energy: -83.485813 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -115.037929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.037929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.037929 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -40.863 Base-Backbone interact. energy: -0.602 local terms energy: -71.552080 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -102.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.303444 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -30.617 Base-Backbone interact. energy: 0.246 local terms energy: -66.153180 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: 1.961 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -391.905345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905345 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.004 local terms energy: -126.792382 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -384.634733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.634733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.634733 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.798 local terms energy: -126.816972 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -333.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548254 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.073 local terms energy: -124.281865 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.140 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -281.907872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.907872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.907872 (E_RNA) where: Base-Base interactions energy: -175.557 where: short stacking energy: -69.494 Base-Backbone interact. energy: -1.600 local terms energy: -104.751043 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -239.408594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.408594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.408594 (E_RNA) where: Base-Base interactions energy: -146.325 where: short stacking energy: -88.109 Base-Backbone interact. energy: 0.452 local terms energy: -93.535915 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -11.086 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: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -169.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.452662 (E_RNA) where: Base-Base interactions energy: -93.995 where: short stacking energy: -57.882 Base-Backbone interact. energy: 1.399 local terms energy: -76.856620 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -9.749 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -130.730713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.730713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.730713 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.368 local terms energy: -82.519586 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -140.001374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.001374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.001374 (E_RNA) where: Base-Base interactions energy: -58.659 where: short stacking energy: -46.575 Base-Backbone interact. energy: -0.441 local terms energy: -80.901264 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.723 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -107.988336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.988336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.988336 (E_RNA) where: Base-Base interactions energy: -42.791 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.425 local terms energy: -64.773170 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -105.109405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.109405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109405 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -24.622 Base-Backbone interact. energy: 0.520 local terms energy: -65.504500 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -11.642 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958540 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.405 local terms energy: -132.319043 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -376.500203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.500203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500203 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.646 local terms energy: -122.307872 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -337.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640301 (E_RNA) where: Base-Base interactions energy: -218.818 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.493 local terms energy: -118.329793 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -293.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.062029 (E_RNA) where: Base-Base interactions energy: -189.456 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.211 local terms energy: -103.395658 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -248.994481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.994481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.994481 (E_RNA) where: Base-Base interactions energy: -141.462 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.588 local terms energy: -106.944486 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -147.474053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.474053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.474053 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.880 local terms energy: -79.440024 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -10.472 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) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -124.663122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.663122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.663122 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -39.663 Base-Backbone interact. energy: -0.468 local terms energy: -84.532224 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.000 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -124.360853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.360853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.360853 (E_RNA) where: Base-Base interactions energy: -48.379 where: short stacking energy: -33.560 Base-Backbone interact. energy: -0.535 local terms energy: -75.446765 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -122.373285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.373285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.373285 (E_RNA) where: Base-Base interactions energy: -59.078 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.227 local terms energy: -63.067736 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -2.180 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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -96.012063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.012063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.012063 (E_RNA) where: Base-Base interactions energy: -35.475 where: short stacking energy: -31.405 Base-Backbone interact. energy: 0.280 local terms energy: -60.817726 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -396.908455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908455 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.026 local terms energy: -128.823250 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -388.629833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629833 (E_RNA) where: Base-Base interactions energy: -264.855 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.001 local terms energy: -123.773485 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -337.284546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284546 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -96.623 Base-Backbone interact. energy: -0.463 local terms energy: -98.100890 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -290.035710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.035710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.035710 (E_RNA) where: Base-Base interactions energy: -187.389 where: short stacking energy: -90.208 Base-Backbone interact. energy: -0.490 local terms energy: -102.156872 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -247.517319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.517319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.517319 (E_RNA) where: Base-Base interactions energy: -143.114 where: short stacking energy: -83.912 Base-Backbone interact. energy: -1.121 local terms energy: -103.282225 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -17.524 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -123.656087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.656087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.656087 (E_RNA) where: Base-Base interactions energy: -56.893 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.830 local terms energy: -65.933766 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -125.076431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.076431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.076431 (E_RNA) where: Base-Base interactions energy: -53.686 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.900 local terms energy: -70.490186 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -0.628 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -139.857141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.857141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.857141 (E_RNA) where: Base-Base interactions energy: -67.705 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.079 local terms energy: -72.073257 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -113.672712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.672712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.672712 (E_RNA) where: Base-Base interactions energy: -36.319 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.336 local terms energy: -77.017925 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: 4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.581293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.581293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.581293 (E_RNA) where: Base-Base interactions energy: -33.292 where: short stacking energy: -28.037 Base-Backbone interact. energy: -0.411 local terms energy: -79.878224 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -396.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.895336 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.093 local terms energy: -127.037994 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -389.470673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.470673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.470673 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.149 local terms energy: -123.377177 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -353.304070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.304070 (E_RNA) where: Base-Base interactions energy: -239.377 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.028 local terms energy: -113.899250 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -287.536020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.536020 (E_RNA) where: Base-Base interactions energy: -186.459 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.102 local terms energy: -100.974866 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -25.418 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -258.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.393361 (E_RNA) where: Base-Base interactions energy: -154.342 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.089 local terms energy: -103.961669 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -140.060394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.060394 (E_RNA) where: Base-Base interactions energy: -60.699 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.426 local terms energy: -78.935522 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -125.297781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.297781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.297781 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.518 local terms energy: -85.198235 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -131.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.379262 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -43.613 Base-Backbone interact. energy: 0.329 local terms energy: -79.719800 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -147.470050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.470050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.470050 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.209 local terms energy: -70.962680 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -3.190 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -106.760708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.760708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.760708 (E_RNA) where: Base-Base interactions energy: -36.446 where: short stacking energy: -27.432 Base-Backbone interact. energy: 0.243 local terms energy: -70.557957 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 2.845 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -395.449189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.449189 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.029 local terms energy: -130.166749 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -380.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227599 (E_RNA) where: Base-Base interactions energy: -255.187 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.399 local terms energy: -124.641429 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -312.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.058644 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.126 local terms energy: -97.424603 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -23.127 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -296.340820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.340820 (E_RNA) where: Base-Base interactions energy: -193.312 where: short stacking energy: -83.546 Base-Backbone interact. energy: -0.380 local terms energy: -102.648266 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -246.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.617414 (E_RNA) where: Base-Base interactions energy: -150.972 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.259 local terms energy: -95.386720 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -141.779856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.779856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.779856 (E_RNA) where: Base-Base interactions energy: -55.606 where: short stacking energy: -55.606 Base-Backbone interact. energy: -0.007 local terms energy: -86.166883 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -135.086196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.086196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.086196 (E_RNA) where: Base-Base interactions energy: -50.319 where: short stacking energy: -49.432 Base-Backbone interact. energy: 0.512 local terms energy: -85.279675 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -8.998 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -111.070915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.070915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.070915 (E_RNA) where: Base-Base interactions energy: -40.445 where: short stacking energy: -40.739 Base-Backbone interact. energy: -0.127 local terms energy: -70.498796 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -2.722 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -108.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.660856 (E_RNA) where: Base-Base interactions energy: -48.821 where: short stacking energy: -44.520 Base-Backbone interact. energy: -1.794 local terms energy: -58.045491 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -117.298936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.298936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.298936 (E_RNA) where: Base-Base interactions energy: -44.997 where: short stacking energy: -44.997 Base-Backbone interact. energy: -0.162 local terms energy: -72.140073 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -396.159537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.159537 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.292 local terms energy: -127.885325 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -379.973778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.973778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.973778 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.896 local terms energy: -119.519679 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -344.460822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.460822 (E_RNA) where: Base-Base interactions energy: -234.715 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.094 local terms energy: -109.651537 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -301.927991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.927991 (E_RNA) where: Base-Base interactions energy: -199.199 where: short stacking energy: -81.588 Base-Backbone interact. energy: 1.239 local terms energy: -103.967870 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -219.929753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.929753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.929753 (E_RNA) where: Base-Base interactions energy: -128.615 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.675 local terms energy: -90.639515 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -12.808 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -141.053972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.053972 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -45.664 Base-Backbone interact. energy: -0.347 local terms energy: -84.143454 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -183.606330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.606330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.606330 (E_RNA) where: Base-Base interactions energy: -92.508 where: short stacking energy: -58.691 Base-Backbone interact. energy: 1.026 local terms energy: -92.124551 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -115.720212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.720212 (E_RNA) where: Base-Base interactions energy: -43.493 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.812 local terms energy: -71.414527 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -112.236763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.236763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.236763 (E_RNA) where: Base-Base interactions energy: -32.751 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.086 local terms energy: -79.399803 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -106.795540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.795540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.795540 (E_RNA) where: Base-Base interactions energy: -38.259 where: short stacking energy: -30.085 Base-Backbone interact. energy: 1.022 local terms energy: -69.558865 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -383.840404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.840404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.840404 (E_RNA) where: Base-Base interactions energy: -257.531 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.002 local terms energy: -126.307432 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -388.147325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.147325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.147325 (E_RNA) where: Base-Base interactions energy: -265.462 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.000 local terms energy: -122.685333 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -350.099357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.099357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.099357 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.169 local terms energy: -111.799579 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -292.244807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.244807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.244807 (E_RNA) where: Base-Base interactions energy: -188.879 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.025 local terms energy: -103.341387 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -252.827534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.827534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.827534 (E_RNA) where: Base-Base interactions energy: -155.147 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.171 local terms energy: -97.510295 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -137.422388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.422388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.422388 (E_RNA) where: Base-Base interactions energy: -59.429 where: short stacking energy: -47.779 Base-Backbone interact. energy: -0.144 local terms energy: -77.849504 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -204.178423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.178423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.178423 (E_RNA) where: Base-Base interactions energy: -117.698 where: short stacking energy: -64.385 Base-Backbone interact. energy: 0.767 local terms energy: -87.247738 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -155.543733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.543733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.543733 (E_RNA) where: Base-Base interactions energy: -79.165 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.144 local terms energy: -76.234646 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -13.341 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -132.718632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.718632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.718632 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -39.051 Base-Backbone interact. energy: 0.316 local terms energy: -63.247469 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -113.816205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.816205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.816205 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.434 local terms energy: -72.084388 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -395.494703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494703 (E_RNA) where: Base-Base interactions energy: -265.696 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.605 local terms energy: -129.193510 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -398.206390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.206390 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.803 local terms energy: -131.586413 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -341.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364348 (E_RNA) where: Base-Base interactions energy: -234.410 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.134 local terms energy: -106.820862 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -286.796996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.796996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.796996 (E_RNA) where: Base-Base interactions energy: -183.150 where: short stacking energy: -78.522 Base-Backbone interact. energy: 0.826 local terms energy: -104.473215 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -270.945058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.945058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.945058 (E_RNA) where: Base-Base interactions energy: -161.709 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.141 local terms energy: -109.095643 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -221.869821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.869821 (E_RNA) where: Base-Base interactions energy: -130.100 where: short stacking energy: -73.180 Base-Backbone interact. energy: -0.140 local terms energy: -91.629435 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -128.227737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.227737 (E_RNA) where: Base-Base interactions energy: -56.436 where: short stacking energy: -51.934 Base-Backbone interact. energy: 0.265 local terms energy: -72.056637 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -118.569891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.569891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.569891 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.554 local terms energy: -84.381753 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -104.964458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964458 (E_RNA) where: Base-Base interactions energy: -32.591 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.763 local terms energy: -71.610010 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: 7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -113.096969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.096969 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -31.043 Base-Backbone interact. energy: -0.215 local terms energy: -70.627087 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -387.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.035364 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.071 local terms energy: -127.251413 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -374.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.911145 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.600 local terms energy: -121.348009 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -309.572300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.572300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.572300 (E_RNA) where: Base-Base interactions energy: -200.157 where: short stacking energy: -89.872 Base-Backbone interact. energy: 1.901 local terms energy: -111.315764 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -321.402526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402526 (E_RNA) where: Base-Base interactions energy: -212.616 where: short stacking energy: -92.835 Base-Backbone interact. energy: -0.396 local terms energy: -108.390218 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -28.936 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -242.137988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.137988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.137988 (E_RNA) where: Base-Base interactions energy: -136.280 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.085 local terms energy: -105.773023 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -26.242 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -231.926733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.926733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.926733 (E_RNA) where: Base-Base interactions energy: -138.842 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.380 local terms energy: -92.705363 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -15.760 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -125.577428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.577428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.577428 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -29.843 Base-Backbone interact. energy: 1.544 local terms energy: -69.195936 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -124.797054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.797054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.797054 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -45.216 Base-Backbone interact. energy: 0.576 local terms energy: -71.524996 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -112.962257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.962257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.962257 (E_RNA) where: Base-Base interactions energy: -41.158 where: short stacking energy: -38.862 Base-Backbone interact. energy: -0.075 local terms energy: -71.729732 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -110.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.226992 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -40.409 Base-Backbone interact. energy: 0.630 local terms energy: -70.448086 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -385.030377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030377 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.002 local terms energy: -128.243783 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -387.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865074 (E_RNA) where: Base-Base interactions energy: -256.705 where: short stacking energy: -110.821 Base-Backbone interact. energy: -2.737 local terms energy: -128.422732 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -301.868557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.868557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.868557 (E_RNA) where: Base-Base interactions energy: -199.924 where: short stacking energy: -91.123 Base-Backbone interact. energy: -0.025 local terms energy: -101.918801 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -24.189 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -323.261559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.261559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.261559 (E_RNA) where: Base-Base interactions energy: -225.055 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.173 local terms energy: -98.033550 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -289.868289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.868289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.868289 (E_RNA) where: Base-Base interactions energy: -196.315 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.927 local terms energy: -92.626376 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -208.303362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.303362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303362 (E_RNA) where: Base-Base interactions energy: -126.482 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.322 local terms energy: -81.498592 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -132.555611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.555611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.555611 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.416 local terms energy: -64.308397 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -1.818 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -125.952680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.952680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.952680 (E_RNA) where: Base-Base interactions energy: -42.267 where: short stacking energy: -41.285 Base-Backbone interact. energy: -1.000 local terms energy: -82.685023 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -115.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.941378 (E_RNA) where: Base-Base interactions energy: -63.191 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.560 local terms energy: -52.190104 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -102.464828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.464828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.464828 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -28.567 Base-Backbone interact. energy: 1.808 local terms energy: -70.401840 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -4.389 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: 32 Temperature: 0.900000 Total energy: -397.808541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.808541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.808541 (E_RNA) where: Base-Base interactions energy: -271.101 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.006 local terms energy: -126.702314 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -383.269617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.269617 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.218 local terms energy: -122.301441 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -347.077188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.077188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077188 (E_RNA) where: Base-Base interactions energy: -236.178 where: short stacking energy: -108.579 Base-Backbone interact. energy: 0.486 local terms energy: -111.385203 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -293.092508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.092508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.092508 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.980 local terms energy: -115.006805 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -301.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192743 (E_RNA) where: Base-Base interactions energy: -193.347 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.541 local terms energy: -107.304806 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -24.781 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -213.157579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.157579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.157579 (E_RNA) where: Base-Base interactions energy: -120.922 where: short stacking energy: -65.440 Base-Backbone interact. energy: 1.441 local terms energy: -93.676211 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -16.364 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -143.054299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.054299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.054299 (E_RNA) where: Base-Base interactions energy: -66.814 where: short stacking energy: -38.243 Base-Backbone interact. energy: -1.083 local terms energy: -75.157947 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -130.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.387068 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -54.805 Base-Backbone interact. energy: -0.307 local terms energy: -73.335048 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -108.096872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.096872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.096872 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.450 local terms energy: -66.628376 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: 1.697 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -114.080224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.080224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.080224 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -31.572 Base-Backbone interact. energy: 1.041 local terms energy: -73.806770 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -398.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873250 (E_RNA) where: Base-Base interactions energy: -272.284 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.045 local terms energy: -126.544725 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -392.714423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.714423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.714423 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.287 local terms energy: -129.006206 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -338.256454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.256454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.256454 (E_RNA) where: Base-Base interactions energy: -228.157 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.175 local terms energy: -109.924086 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -294.785064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785064 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.205 local terms energy: -102.182371 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -286.033038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.033038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.033038 (E_RNA) where: Base-Base interactions energy: -181.444 where: short stacking energy: -87.242 Base-Backbone interact. energy: -1.898 local terms energy: -102.691078 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -221.545908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.545908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.545908 (E_RNA) where: Base-Base interactions energy: -130.827 where: short stacking energy: -76.852 Base-Backbone interact. energy: 1.172 local terms energy: -91.890596 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -141.229306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.229306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.229306 (E_RNA) where: Base-Base interactions energy: -58.495 where: short stacking energy: -45.624 Base-Backbone interact. energy: -0.730 local terms energy: -82.003695 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -6.332 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -123.917526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.917526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.917526 (E_RNA) where: Base-Base interactions energy: -50.308 where: short stacking energy: -48.793 Base-Backbone interact. energy: 3.431 local terms energy: -77.040626 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -123.714946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.714946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.714946 (E_RNA) where: Base-Base interactions energy: -54.756 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.197 local terms energy: -68.761894 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -117.169147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.169147 (E_RNA) where: Base-Base interactions energy: -47.592 where: short stacking energy: -47.592 Base-Backbone interact. energy: 1.138 local terms energy: -70.714795 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -7.442 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: 34 Temperature: 0.900000 Total energy: -399.340626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.340626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340626 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.084 local terms energy: -129.201345 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -391.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015126 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.675 local terms energy: -125.623124 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -329.568705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.568705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.568705 (E_RNA) where: Base-Base interactions energy: -226.988 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.005 local terms energy: -102.576023 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -15.761 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -274.307071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.307071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.307071 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.467 local terms energy: -100.030477 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -18.450 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -281.922578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.922578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.922578 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -83.578 Base-Backbone interact. energy: -0.564 local terms energy: -95.583935 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.376 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: -218.855915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.855915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.855915 (E_RNA) where: Base-Base interactions energy: -132.143 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.756 local terms energy: -85.956832 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -122.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.908925 (E_RNA) where: Base-Base interactions energy: -37.878 where: short stacking energy: -34.335 Base-Backbone interact. energy: 0.320 local terms energy: -85.350708 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -10.959 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -137.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.534008 (E_RNA) where: Base-Base interactions energy: -69.583 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.013 local terms energy: -67.938723 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -116.808153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.808153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.808153 (E_RNA) where: Base-Base interactions energy: -46.497 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.325 local terms energy: -69.986452 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -1.425 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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -108.353792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.353792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.353792 (E_RNA) where: Base-Base interactions energy: -45.965 where: short stacking energy: -39.413 Base-Backbone interact. energy: -0.171 local terms energy: -62.218080 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: 1.587 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -394.087816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.087816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.087816 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -112.239 Base-Backbone interact. energy: -2.340 local terms energy: -131.560178 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -386.775629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.775629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.775629 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -128.739 Base-Backbone interact. energy: 5.114 local terms energy: -117.571335 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -313.853644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.853644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.853644 (E_RNA) where: Base-Base interactions energy: -208.736 where: short stacking energy: -91.795 Base-Backbone interact. energy: -0.007 local terms energy: -105.111229 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -294.632045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.632045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.632045 (E_RNA) where: Base-Base interactions energy: -188.078 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.773 local terms energy: -105.780987 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.165 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -274.210535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.210535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210535 (E_RNA) where: Base-Base interactions energy: -161.720 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.061 local terms energy: -112.429445 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -28.672 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -225.351681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.351681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.351681 (E_RNA) where: Base-Base interactions energy: -138.942 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.193 local terms energy: -86.216861 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -151.606079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.606079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.606079 (E_RNA) where: Base-Base interactions energy: -62.923 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.965 local terms energy: -87.717320 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -136.049350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.049350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.049350 (E_RNA) where: Base-Base interactions energy: -54.550 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.481 local terms energy: -81.018462 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -116.909836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.909836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.909836 (E_RNA) where: Base-Base interactions energy: -44.821 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.298 local terms energy: -71.790594 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -7.796 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -98.192311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.192311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.192311 (E_RNA) where: Base-Base interactions energy: -32.493 where: short stacking energy: -24.673 Base-Backbone interact. energy: -0.325 local terms energy: -65.375082 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -394.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991748 (E_RNA) where: Base-Base interactions energy: -268.050 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.005 local terms energy: -126.937234 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -378.169866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.169866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169866 (E_RNA) where: Base-Base interactions energy: -263.237 where: short stacking energy: -116.144 Base-Backbone interact. energy: 0.441 local terms energy: -115.374228 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.220 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -310.201326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.201326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.201326 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.948 local terms energy: -106.173005 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -23.227 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -315.788948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.788948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.788948 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.003 local terms energy: -112.322869 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -278.423989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.423989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.423989 (E_RNA) where: Base-Base interactions energy: -168.271 where: short stacking energy: -89.294 Base-Backbone interact. energy: -1.190 local terms energy: -108.963396 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -26.049 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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -227.548142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.548142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.548142 (E_RNA) where: Base-Base interactions energy: -142.529 where: short stacking energy: -82.041 Base-Backbone interact. energy: -2.290 local terms energy: -82.729292 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -14.695 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -134.315604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315604 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.280 local terms energy: -81.393485 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -119.728938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.728938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.728938 (E_RNA) where: Base-Base interactions energy: -40.686 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.338 local terms energy: -78.704894 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -2.160 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -120.057801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.057801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.057801 (E_RNA) where: Base-Base interactions energy: -54.141 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.527 local terms energy: -65.389023 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.674 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -102.662335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.662335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.662335 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -26.673 Base-Backbone interact. energy: 1.229 local terms energy: -70.916577 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -386.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821945 (E_RNA) where: Base-Base interactions energy: -272.970 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.027 local terms energy: -113.825213 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -381.448113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.448113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448113 (E_RNA) where: Base-Base interactions energy: -257.645 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.009 local terms energy: -123.794281 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.382 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -310.256569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256569 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.556 local terms energy: -102.394108 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -311.409122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.409122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409122 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.504 local terms energy: -98.905231 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -24.602 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -287.574823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.574823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.574823 (E_RNA) where: Base-Base interactions energy: -180.233 where: short stacking energy: -94.549 Base-Backbone interact. energy: -1.102 local terms energy: -106.239786 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -204.764101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.764101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.764101 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.238 local terms energy: -87.972097 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -149.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.805954 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.375 local terms energy: -72.315066 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -0.864 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -128.046389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.046389 (E_RNA) where: Base-Base interactions energy: -42.705 where: short stacking energy: -41.557 Base-Backbone interact. energy: -0.344 local terms energy: -84.997332 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -7.906 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -111.207637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.207637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.207637 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -24.082 Base-Backbone interact. energy: -0.102 local terms energy: -69.914186 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -105.531618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.531618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.531618 (E_RNA) where: Base-Base interactions energy: -39.735 where: short stacking energy: -34.554 Base-Backbone interact. energy: 0.355 local terms energy: -66.151931 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -14.766 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.581252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.581252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581252 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.611 local terms energy: -122.934395 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -394.159814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.159814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.159814 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.696 local terms energy: -123.421172 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -328.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.258783 (E_RNA) where: Base-Base interactions energy: -223.910 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.295 local terms energy: -104.053359 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -333.164322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.164322 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.068 local terms energy: -113.159728 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -277.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.916147 (E_RNA) where: Base-Base interactions energy: -168.356 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.239 local terms energy: -109.321810 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.065 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -208.065620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.065620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.065620 (E_RNA) where: Base-Base interactions energy: -110.388 where: short stacking energy: -67.555 Base-Backbone interact. energy: -0.067 local terms energy: -97.610291 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -8.949 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -145.147707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.147707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.147707 (E_RNA) where: Base-Base interactions energy: -73.438 where: short stacking energy: -35.641 Base-Backbone interact. energy: 1.008 local terms energy: -72.717362 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -122.023699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.023699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.023699 (E_RNA) where: Base-Base interactions energy: -44.761 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.385 local terms energy: -76.878590 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -118.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.912010 (E_RNA) where: Base-Base interactions energy: -65.145 where: short stacking energy: -50.381 Base-Backbone interact. energy: 0.179 local terms energy: -53.945843 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -5.412 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -107.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.534036 (E_RNA) where: Base-Base interactions energy: -31.691 where: short stacking energy: -29.277 Base-Backbone interact. energy: 2.849 local terms energy: -78.691977 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -391.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333133 (E_RNA) where: Base-Base interactions energy: -261.452 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.007 local terms energy: -129.874064 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -384.693273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.693273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.693273 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.004 local terms energy: -112.910581 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.659 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -312.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.081782 (E_RNA) where: Base-Base interactions energy: -205.601 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.087 local terms energy: -106.393989 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -28.081 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -336.213458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.213458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.213458 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.038 local terms energy: -115.407699 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -281.434725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.434725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.434725 (E_RNA) where: Base-Base interactions energy: -183.582 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.017 local terms energy: -97.835269 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -211.034889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.034889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034889 (E_RNA) where: Base-Base interactions energy: -112.936 where: short stacking energy: -66.706 Base-Backbone interact. energy: -1.095 local terms energy: -97.004088 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -126.348823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.348823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.348823 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -38.965 Base-Backbone interact. energy: 0.124 local terms energy: -75.815945 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -130.860817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.860817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.860817 (E_RNA) where: Base-Base interactions energy: -52.959 where: short stacking energy: -52.921 Base-Backbone interact. energy: 1.275 local terms energy: -79.176053 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -118.858455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.858455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.858455 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -35.678 Base-Backbone interact. energy: 2.132 local terms energy: -85.312768 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -129.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.229534 (E_RNA) where: Base-Base interactions energy: -47.979 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.210 local terms energy: -81.040859 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -387.403050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.403050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.403050 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.215 local terms energy: -126.328506 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -384.654369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654369 (E_RNA) where: Base-Base interactions energy: -268.764 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.018 local terms energy: -115.872906 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -350.387108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.387108 (E_RNA) where: Base-Base interactions energy: -230.905 where: short stacking energy: -95.025 Base-Backbone interact. energy: -0.000 local terms energy: -119.481362 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -35.818 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -291.514772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.514772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.514772 (E_RNA) where: Base-Base interactions energy: -185.056 where: short stacking energy: -85.899 Base-Backbone interact. energy: -0.921 local terms energy: -105.537589 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -270.158247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.158247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.158247 (E_RNA) where: Base-Base interactions energy: -169.123 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.073 local terms energy: -100.962215 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -240.483810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.483810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.483810 (E_RNA) where: Base-Base interactions energy: -141.988 where: short stacking energy: -76.609 Base-Backbone interact. energy: -0.148 local terms energy: -98.347399 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.803 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -127.462236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.462236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.462236 (E_RNA) where: Base-Base interactions energy: -52.171 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.181 local terms energy: -75.110556 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -7.455 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -132.683120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.683120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.683120 (E_RNA) where: Base-Base interactions energy: -62.280 where: short stacking energy: -47.318 Base-Backbone interact. energy: 0.501 local terms energy: -70.903906 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -118.977161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.977161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.977161 (E_RNA) where: Base-Base interactions energy: -46.091 where: short stacking energy: -35.833 Base-Backbone interact. energy: 0.350 local terms energy: -73.235942 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -106.951397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.951397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.951397 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.263 local terms energy: -66.828308 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -395.450968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450968 (E_RNA) where: Base-Base interactions energy: -272.994 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.001 local terms energy: -122.455832 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -349.647015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.647015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.647015 (E_RNA) where: Base-Base interactions energy: -240.469 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.322 local terms energy: -108.855527 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -379.612167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.612167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.612167 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.855 local terms energy: -119.382888 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -35.427 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -281.143339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.143339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.143339 (E_RNA) where: Base-Base interactions energy: -178.528 where: short stacking energy: -74.998 Base-Backbone interact. energy: -0.746 local terms energy: -101.869373 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -266.489615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.489615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.489615 (E_RNA) where: Base-Base interactions energy: -166.794 where: short stacking energy: -83.940 Base-Backbone interact. energy: 0.931 local terms energy: -100.626731 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -217.930487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.930487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.930487 (E_RNA) where: Base-Base interactions energy: -120.289 where: short stacking energy: -54.987 Base-Backbone interact. energy: -0.301 local terms energy: -97.340304 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -12.328 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -139.792448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.792448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.792448 (E_RNA) where: Base-Base interactions energy: -62.333 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.154 local terms energy: -77.305743 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -3.302 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -110.697207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.697207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.697207 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -40.651 Base-Backbone interact. energy: -0.198 local terms energy: -65.765968 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -106.510378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.510378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510378 (E_RNA) where: Base-Base interactions energy: -52.098 where: short stacking energy: -38.553 Base-Backbone interact. energy: 1.212 local terms energy: -55.624316 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -111.314477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.314477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.314477 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -41.499 Base-Backbone interact. energy: 0.055 local terms energy: -67.713148 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -4.012 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -390.689266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.689266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689266 (E_RNA) where: Base-Base interactions energy: -253.120 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.792 local terms energy: -136.777550 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -353.544083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.544083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.544083 (E_RNA) where: Base-Base interactions energy: -238.094 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.194 local terms energy: -115.256726 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -378.474292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.474292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.474292 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.421 local terms energy: -121.045235 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.635 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -298.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.814824 (E_RNA) where: Base-Base interactions energy: -199.690 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.791 local terms energy: -98.334439 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -262.962219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.962219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.962219 (E_RNA) where: Base-Base interactions energy: -169.308 where: short stacking energy: -82.595 Base-Backbone interact. energy: -1.034 local terms energy: -92.619554 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -217.843122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.843122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.843122 (E_RNA) where: Base-Base interactions energy: -142.088 where: short stacking energy: -68.591 Base-Backbone interact. energy: 0.034 local terms energy: -75.788817 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -138.846196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.846196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.846196 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -52.390 Base-Backbone interact. energy: -0.402 local terms energy: -83.807326 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -6.455 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -127.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.911515 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -42.172 Base-Backbone interact. energy: -0.134 local terms energy: -80.438684 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -119.426187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.426187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.426187 (E_RNA) where: Base-Base interactions energy: -41.151 where: short stacking energy: -38.192 Base-Backbone interact. energy: 0.598 local terms energy: -78.874022 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -133.654843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.654843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.654843 (E_RNA) where: Base-Base interactions energy: -57.961 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.173 local terms energy: -75.521000 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -390.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313525 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -118.549 Base-Backbone interact. energy: -1.192 local terms energy: -119.301623 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -394.199140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.199140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199140 (E_RNA) where: Base-Base interactions energy: -267.718 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.288 local terms energy: -126.193341 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -40.247 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -354.225022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.225022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.225022 (E_RNA) where: Base-Base interactions energy: -237.104 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.375 local terms energy: -116.745772 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -303.265743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.265743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.265743 (E_RNA) where: Base-Base interactions energy: -198.448 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.860 local terms energy: -103.957478 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -20.316 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -265.332257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.332257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.332257 (E_RNA) where: Base-Base interactions energy: -158.186 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.410 local terms energy: -106.735842 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -213.263249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.263249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.263249 (E_RNA) where: Base-Base interactions energy: -119.193 where: short stacking energy: -71.199 Base-Backbone interact. energy: 0.937 local terms energy: -95.007617 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -141.184677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.184677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.184677 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.563 local terms energy: -85.230903 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -119.115106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.115106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.115106 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -44.435 Base-Backbone interact. energy: 0.199 local terms energy: -70.568123 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -120.040506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.040506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.040506 (E_RNA) where: Base-Base interactions energy: -41.158 where: short stacking energy: -28.946 Base-Backbone interact. energy: -1.258 local terms energy: -77.624433 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.461 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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -104.878407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.878407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.878407 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -27.097 Base-Backbone interact. energy: 2.375 local terms energy: -75.636707 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -397.131440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.131440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131440 (E_RNA) where: Base-Base interactions energy: -274.265 where: short stacking energy: -127.406 Base-Backbone interact. energy: 0.619 local terms energy: -123.485335 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -382.551147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.551147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551147 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -115.379 Base-Backbone interact. energy: 0.058 local terms energy: -115.866938 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -345.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.843407 (E_RNA) where: Base-Base interactions energy: -230.482 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.213 local terms energy: -115.148098 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -295.369182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.369182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369182 (E_RNA) where: Base-Base interactions energy: -198.484 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.491 local terms energy: -96.394274 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -282.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.747877 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.014 local terms energy: -105.389816 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -228.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.423674 (E_RNA) where: Base-Base interactions energy: -130.346 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.245 local terms energy: -97.832470 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -20.827 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -159.391416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.391416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.391416 (E_RNA) where: Base-Base interactions energy: -93.386 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.958 local terms energy: -65.047597 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -129.898837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.898837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.898837 (E_RNA) where: Base-Base interactions energy: -49.647 where: short stacking energy: -43.453 Base-Backbone interact. energy: -0.049 local terms energy: -80.203040 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -10.255 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -128.838417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.838417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.838417 (E_RNA) where: Base-Base interactions energy: -63.256 where: short stacking energy: -41.109 Base-Backbone interact. energy: -0.571 local terms energy: -65.011234 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -13.907 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -109.265112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.265112 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -34.144 Base-Backbone interact. energy: 1.650 local terms energy: -70.325082 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -6.106 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -387.457924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.457924 (E_RNA) where: Base-Base interactions energy: -257.182 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.211 local terms energy: -130.065242 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -389.805867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.805867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.805867 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.001 local terms energy: -126.946201 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -336.036132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036132 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -96.315 Base-Backbone interact. energy: 0.062 local terms energy: -100.614323 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -303.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.575032 (E_RNA) where: Base-Base interactions energy: -211.542 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.715 local terms energy: -91.318166 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -277.406442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.406442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406442 (E_RNA) where: Base-Base interactions energy: -184.684 where: short stacking energy: -85.788 Base-Backbone interact. energy: 0.430 local terms energy: -93.152280 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -193.349645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.349645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.349645 (E_RNA) where: Base-Base interactions energy: -108.912 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.293 local terms energy: -84.144703 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -173.432122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.432122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.432122 (E_RNA) where: Base-Base interactions energy: -82.187 where: short stacking energy: -69.691 Base-Backbone interact. energy: 0.851 local terms energy: -92.096734 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -122.940878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.940878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.940878 (E_RNA) where: Base-Base interactions energy: -52.479 where: short stacking energy: -39.068 Base-Backbone interact. energy: -0.040 local terms energy: -70.421683 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -5.271 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -110.821892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.821892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.821892 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.330 local terms energy: -72.356844 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -102.556848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.556848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.556848 (E_RNA) where: Base-Base interactions energy: -41.073 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.229 local terms energy: -61.254800 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -5.468 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: 46 Temperature: 0.900000 Total energy: -393.678853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.678853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.678853 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.486 local terms energy: -126.104149 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -21.076 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -389.614363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.614363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.614363 (E_RNA) where: Base-Base interactions energy: -261.887 where: short stacking energy: -118.598 Base-Backbone interact. energy: -0.438 local terms energy: -127.289508 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.347 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -332.937432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.937432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.937432 (E_RNA) where: Base-Base interactions energy: -226.366 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.595 local terms energy: -105.976892 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -311.881087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.881087 (E_RNA) where: Base-Base interactions energy: -205.955 where: short stacking energy: -82.491 Base-Backbone interact. energy: 0.794 local terms energy: -106.720016 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -20.416 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -278.673653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.673653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.673653 (E_RNA) where: Base-Base interactions energy: -167.306 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.193 local terms energy: -111.175212 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -198.399898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.399898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.399898 (E_RNA) where: Base-Base interactions energy: -105.024 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.387 local terms energy: -92.988932 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -129.259796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.259796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.259796 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.146 local terms energy: -83.819814 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -130.553852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.553852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.553852 (E_RNA) where: Base-Base interactions energy: -52.989 where: short stacking energy: -43.886 Base-Backbone interact. energy: 1.207 local terms energy: -78.771936 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -104.834611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.834611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834611 (E_RNA) where: Base-Base interactions energy: -27.983 where: short stacking energy: -20.658 Base-Backbone interact. energy: 0.890 local terms energy: -77.742351 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -104.200699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.200699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.200699 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -43.983 Base-Backbone interact. energy: 3.909 local terms energy: -60.806099 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -393.047779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.047779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.047779 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.002 local terms energy: -127.731638 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -335.746574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.746574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.746574 (E_RNA) where: Base-Base interactions energy: -231.406 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.092 local terms energy: -104.247887 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.606 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: 47 Temperature: 1.000000 Total energy: -369.775336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.775336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.775336 (E_RNA) where: Base-Base interactions energy: -247.493 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.026 local terms energy: -122.256896 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -13.753 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -314.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.075318 (E_RNA) where: Base-Base interactions energy: -209.429 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.221 local terms energy: -104.425066 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -285.269380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.269380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.269380 (E_RNA) where: Base-Base interactions energy: -182.694 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.312 local terms energy: -102.262530 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -199.911618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911618 (E_RNA) where: Base-Base interactions energy: -112.646 where: short stacking energy: -62.145 Base-Backbone interact. energy: -1.091 local terms energy: -86.174974 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -126.163185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.163185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.163185 (E_RNA) where: Base-Base interactions energy: -49.340 where: short stacking energy: -42.871 Base-Backbone interact. energy: 0.898 local terms energy: -77.721428 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -2.125 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: 47 Temperature: 1.250000 Total energy: -127.563995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.563995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.563995 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -44.561 Base-Backbone interact. energy: -0.208 local terms energy: -78.552578 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -111.042529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.042529 (E_RNA) where: Base-Base interactions energy: -48.716 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.747 local terms energy: -61.580366 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -105.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.485137 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -32.605 Base-Backbone interact. energy: 2.927 local terms energy: -64.162119 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -391.003435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.003435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.003435 (E_RNA) where: Base-Base interactions energy: -263.067 where: short stacking energy: -116.667 Base-Backbone interact. energy: 0.445 local terms energy: -128.381225 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -330.300225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.300225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.300225 (E_RNA) where: Base-Base interactions energy: -215.304 where: short stacking energy: -94.104 Base-Backbone interact. energy: -1.022 local terms energy: -113.973508 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -391.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.802489 (E_RNA) where: Base-Base interactions energy: -266.214 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.241 local terms energy: -125.347857 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -16.838 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -299.958878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.958878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.958878 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.563 local terms energy: -101.573944 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -288.691684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.691684 (E_RNA) where: Base-Base interactions energy: -171.180 where: short stacking energy: -86.213 Base-Backbone interact. energy: -0.611 local terms energy: -116.900511 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -30.796 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -211.620161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.620161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.620161 (E_RNA) where: Base-Base interactions energy: -126.843 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.286 local terms energy: -84.491067 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -148.731147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.731147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.731147 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.245 local terms energy: -78.878876 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -11.552 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -174.400786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.400786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.400786 (E_RNA) where: Base-Base interactions energy: -104.374 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.827 local terms energy: -69.199653 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -7.125 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: 48 Temperature: 1.300000 Total energy: -115.249385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.249385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.249385 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -46.303 Base-Backbone interact. energy: -2.285 local terms energy: -65.499724 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -102.802434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.802434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.802434 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -24.249 Base-Backbone interact. energy: -1.055 local terms energy: -61.061627 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: 3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -383.617478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.617478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.617478 (E_RNA) where: Base-Base interactions energy: -258.786 where: short stacking energy: -114.437 Base-Backbone interact. energy: 0.348 local terms energy: -125.179901 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -381.801428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.801428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.801428 (E_RNA) where: Base-Base interactions energy: -268.950 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.212 local terms energy: -112.639541 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -14.643 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -323.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.204303 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.330 local terms energy: -117.468433 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -282.209113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.209113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.209113 (E_RNA) where: Base-Base interactions energy: -194.629 where: short stacking energy: -71.386 Base-Backbone interact. energy: -1.013 local terms energy: -86.566910 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -258.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.317307 (E_RNA) where: Base-Base interactions energy: -158.157 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.243 local terms energy: -99.916795 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -219.895233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.895233 (E_RNA) where: Base-Base interactions energy: -124.000 where: short stacking energy: -71.267 Base-Backbone interact. energy: 1.102 local terms energy: -96.997259 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -141.164350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.164350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.164350 (E_RNA) where: Base-Base interactions energy: -62.025 where: short stacking energy: -52.765 Base-Backbone interact. energy: 0.075 local terms energy: -79.214819 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -125.977038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.977038 (E_RNA) where: Base-Base interactions energy: -49.980 where: short stacking energy: -40.757 Base-Backbone interact. energy: 0.628 local terms energy: -76.624616 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -6.282 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: 49 Temperature: 1.300000 Total energy: -153.983327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.983327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.983327 (E_RNA) where: Base-Base interactions energy: -82.854 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.965 local terms energy: -70.164748 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -113.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.742654 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -35.948 Base-Backbone interact. energy: -1.008 local terms energy: -67.431308 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -397.246456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.246456 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.410 local terms energy: -129.552334 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -39.138 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: 50 Temperature: 0.950000 Total energy: -378.031769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.031769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.031769 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.656 local terms energy: -116.178534 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -331.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.700685 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -101.779 Base-Backbone interact. energy: 0.533 local terms energy: -108.000640 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -31.706 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -283.717125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.717125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717125 (E_RNA) where: Base-Base interactions energy: -188.477 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.347 local terms energy: -94.893846 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -20.353 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: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -281.287552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.287552 (E_RNA) where: Base-Base interactions energy: -181.980 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.847 local terms energy: -98.460642 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -208.828548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.828548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.828548 (E_RNA) where: Base-Base interactions energy: -115.466 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.121 local terms energy: -93.242496 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -16.016 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: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -128.693251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.693251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.693251 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.105 local terms energy: -85.660801 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -133.360586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.360586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.360586 (E_RNA) where: Base-Base interactions energy: -67.073 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.388 local terms energy: -65.898951 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -111.183822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.183822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.183822 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -39.387 Base-Backbone interact. energy: 0.343 local terms energy: -66.778825 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -5.686 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -96.259612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.259612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.259612 (E_RNA) where: Base-Base interactions energy: -28.610 where: short stacking energy: -27.416 Base-Backbone interact. energy: 0.322 local terms energy: -67.970823 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -397.209975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.209975 (E_RNA) where: Base-Base interactions energy: -272.585 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.005 local terms energy: -124.620100 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.449 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -375.599180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.599180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.599180 (E_RNA) where: Base-Base interactions energy: -259.488 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.346 local terms energy: -115.765336 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -328.081257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.081257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.081257 (E_RNA) where: Base-Base interactions energy: -216.798 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.134 local terms energy: -111.149229 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -284.663157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.663157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.663157 (E_RNA) where: Base-Base interactions energy: -181.432 where: short stacking energy: -79.054 Base-Backbone interact. energy: -0.988 local terms energy: -102.243281 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -273.328314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.328314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328314 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.915 local terms energy: -87.987434 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -10.189 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -214.796261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.796261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.796261 (E_RNA) where: Base-Base interactions energy: -115.476 where: short stacking energy: -67.835 Base-Backbone interact. energy: 0.291 local terms energy: -99.610786 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -138.451610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.451610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.451610 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.154 local terms energy: -70.035546 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -111.682413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.682413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.682413 (E_RNA) where: Base-Base interactions energy: -47.149 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.224 local terms energy: -64.309649 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -99.205778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.205778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.205778 (E_RNA) where: Base-Base interactions energy: -31.018 where: short stacking energy: -19.026 Base-Backbone interact. energy: -0.707 local terms energy: -67.480120 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -158.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.864866 (E_RNA) where: Base-Base interactions energy: -84.058 where: short stacking energy: -45.934 Base-Backbone interact. energy: -0.746 local terms energy: -74.060979 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: -11.994 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: 52 Temperature: 0.900000 Total energy: -385.167186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167186 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.875 local terms energy: -129.050719 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -38.144 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -390.414345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.414345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414345 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.095 local terms energy: -130.591977 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -351.646704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.646704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.646704 (E_RNA) where: Base-Base interactions energy: -231.805 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.032 local terms energy: -119.809734 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -297.374341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.374341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.374341 (E_RNA) where: Base-Base interactions energy: -205.130 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.134 local terms energy: -92.110205 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -290.041089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.041089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041089 (E_RNA) where: Base-Base interactions energy: -189.962 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.220 local terms energy: -99.858970 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -229.675672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.675672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.675672 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -79.266 Base-Backbone interact. energy: 0.565 local terms energy: -84.924509 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -14.120 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -127.573092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.573092 (E_RNA) where: Base-Base interactions energy: -52.489 where: short stacking energy: -37.851 Base-Backbone interact. energy: 0.896 local terms energy: -75.980061 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -2.758 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -114.740531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.740531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.740531 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.238 local terms energy: -67.321306 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -0.388 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -171.532690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.532690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.532690 (E_RNA) where: Base-Base interactions energy: -91.074 where: short stacking energy: -49.696 Base-Backbone interact. energy: 0.794 local terms energy: -81.253234 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -113.197587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.197587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.197587 (E_RNA) where: Base-Base interactions energy: -43.007 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.240 local terms energy: -69.950928 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -384.512737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.512737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.512737 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.107 local terms energy: -119.739953 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -386.174560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174560 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.107 local terms energy: -121.675905 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -357.328597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328597 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.359 local terms energy: -126.338545 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -13.375 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -310.459431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.459431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.459431 (E_RNA) where: Base-Base interactions energy: -205.548 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.486 local terms energy: -104.425318 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -278.291478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.291478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.291478 (E_RNA) where: Base-Base interactions energy: -178.073 where: short stacking energy: -89.053 Base-Backbone interact. energy: 1.400 local terms energy: -101.618411 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -27.640 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -207.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.276811 (E_RNA) where: Base-Base interactions energy: -122.460 where: short stacking energy: -57.807 Base-Backbone interact. energy: -0.219 local terms energy: -84.598305 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -140.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.895652 (E_RNA) where: Base-Base interactions energy: -66.328 where: short stacking energy: -49.349 Base-Backbone interact. energy: 0.975 local terms energy: -75.542285 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -1.645 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -181.866931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.866931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.866931 (E_RNA) where: Base-Base interactions energy: -99.050 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.343 local terms energy: -82.474057 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -118.577149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.577149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.577149 (E_RNA) where: Base-Base interactions energy: -31.066 where: short stacking energy: -31.081 Base-Backbone interact. energy: 2.420 local terms energy: -89.930962 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -97.567967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.567967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567967 (E_RNA) where: Base-Base interactions energy: -31.174 where: short stacking energy: -31.878 Base-Backbone interact. energy: 1.063 local terms energy: -67.456525 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -405.224534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.224534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.224534 (E_RNA) where: Base-Base interactions energy: -279.298 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.827 local terms energy: -125.098903 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -375.015365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.015365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015365 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -115.293 Base-Backbone interact. energy: -0.406 local terms energy: -123.535366 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -356.058755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.058755 (E_RNA) where: Base-Base interactions energy: -245.829 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.158 local terms energy: -110.071814 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -27.983 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -324.462393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.462393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.462393 (E_RNA) where: Base-Base interactions energy: -227.770 where: short stacking energy: -98.391 Base-Backbone interact. energy: 0.168 local terms energy: -96.860943 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -262.776766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.776766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.776766 (E_RNA) where: Base-Base interactions energy: -157.199 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.075 local terms energy: -105.502520 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -211.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786505 (E_RNA) where: Base-Base interactions energy: -128.091 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.446 local terms energy: -83.249519 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -12.503 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -194.535056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.535056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.535056 (E_RNA) where: Base-Base interactions energy: -103.516 where: short stacking energy: -53.579 Base-Backbone interact. energy: -0.224 local terms energy: -90.794573 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -15.253 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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -109.994819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.994819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.994819 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -24.306 Base-Backbone interact. energy: 2.650 local terms energy: -66.278370 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -119.636995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.636995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.636995 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.110 local terms energy: -86.937674 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -109.905488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.905488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.905488 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.269 local terms energy: -68.746915 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -6.274 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -393.204224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.204224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.204224 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -127.438 Base-Backbone interact. energy: -1.068 local terms energy: -121.637329 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -358.215370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.215370 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -100.076 Base-Backbone interact. energy: -0.304 local terms energy: -120.956955 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -15.826 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -382.648769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.648769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.648769 (E_RNA) where: Base-Base interactions energy: -263.171 where: short stacking energy: -115.872 Base-Backbone interact. energy: -0.113 local terms energy: -119.364429 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -309.737365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.737365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.737365 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -83.290 Base-Backbone interact. energy: 2.408 local terms energy: -110.211927 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -239.766192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.766192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.766192 (E_RNA) where: Base-Base interactions energy: -138.887 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.058 local terms energy: -100.821771 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -258.500367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.500367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.500367 (E_RNA) where: Base-Base interactions energy: -152.324 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.215 local terms energy: -105.961305 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -21.675 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -182.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.778266 (E_RNA) where: Base-Base interactions energy: -112.132 where: short stacking energy: -66.098 Base-Backbone interact. energy: -0.235 local terms energy: -70.410669 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -12.284 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -128.544792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.544792 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.259 local terms energy: -78.164972 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -118.724970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724970 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.289 local terms energy: -81.123622 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -96.049446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.049446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049446 (E_RNA) where: Base-Base interactions energy: -29.488 where: short stacking energy: -25.165 Base-Backbone interact. energy: -0.402 local terms energy: -66.159792 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -7.389 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -386.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.718382 (E_RNA) where: Base-Base interactions energy: -268.228 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.009 local terms energy: -118.480872 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.214 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -346.148784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.148784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.148784 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.664 local terms energy: -110.845598 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -371.730701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.730701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.730701 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.279 local terms energy: -120.735351 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -307.534254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.534254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.534254 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.660 local terms energy: -99.857097 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -243.691661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691661 (E_RNA) where: Base-Base interactions energy: -139.681 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.374 local terms energy: -103.636309 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -247.363274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363274 (E_RNA) where: Base-Base interactions energy: -151.555 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.108 local terms energy: -95.700167 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -19.058 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -204.713410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.713410 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.947 local terms energy: -85.564302 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -123.606405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.606405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.606405 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -33.494 Base-Backbone interact. energy: 0.807 local terms energy: -68.513094 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: 2.298 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: 56 Temperature: 1.300000 Total energy: -105.897020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.897020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.897020 (E_RNA) where: Base-Base interactions energy: -35.953 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.281 local terms energy: -69.663735 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: 3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -105.281859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.281859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.281859 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -25.248 Base-Backbone interact. energy: -1.510 local terms energy: -74.793097 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: 0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -387.736598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.736598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.736598 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.001 local terms energy: -127.826218 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -379.305438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.305438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305438 (E_RNA) where: Base-Base interactions energy: -253.832 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.046 local terms energy: -125.427503 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.885 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -346.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493673 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.525 local terms energy: -112.757418 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -314.115195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.115195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.115195 (E_RNA) where: Base-Base interactions energy: -205.318 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.623 local terms energy: -108.174575 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -24.599 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -250.884683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.884683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.884683 (E_RNA) where: Base-Base interactions energy: -149.247 where: short stacking energy: -93.806 Base-Backbone interact. energy: -0.184 local terms energy: -101.454552 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -207.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.554709 (E_RNA) where: Base-Base interactions energy: -123.536 where: short stacking energy: -55.087 Base-Backbone interact. energy: 0.325 local terms energy: -84.344147 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -192.160865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.160865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.160865 (E_RNA) where: Base-Base interactions energy: -104.071 where: short stacking energy: -63.542 Base-Backbone interact. energy: 0.119 local terms energy: -88.208715 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -128.280426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.280426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.280426 (E_RNA) where: Base-Base interactions energy: -60.777 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.331 local terms energy: -67.172381 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -114.988738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.988738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.988738 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -41.405 Base-Backbone interact. energy: -0.530 local terms energy: -73.052908 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -117.364124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.364124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.364124 (E_RNA) where: Base-Base interactions energy: -47.673 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.013 local terms energy: -69.678473 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -392.712655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.712655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.712655 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -116.262 Base-Backbone interact. energy: -1.252 local terms energy: -127.741324 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -389.727460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.727460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.727460 (E_RNA) where: Base-Base interactions energy: -261.090 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.722 local terms energy: -127.915927 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -315.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.090317 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.378 local terms energy: -110.152848 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -335.826023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.826023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.826023 (E_RNA) where: Base-Base interactions energy: -228.442 where: short stacking energy: -99.807 Base-Backbone interact. energy: 0.022 local terms energy: -107.406171 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.579 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -248.514432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.514432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.514432 (E_RNA) where: Base-Base interactions energy: -151.337 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.025 local terms energy: -97.152850 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -208.578164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.578164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.578164 (E_RNA) where: Base-Base interactions energy: -127.324 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.365 local terms energy: -80.888500 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -170.212910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.212910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.212910 (E_RNA) where: Base-Base interactions energy: -95.151 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.350 local terms energy: -74.711995 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -113.911833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.911833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.911833 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -31.476 Base-Backbone interact. energy: 0.851 local terms energy: -68.005750 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: 7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -107.736896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.736896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.736896 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -39.147 Base-Backbone interact. energy: -1.761 local terms energy: -64.953848 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -99.710208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.710208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.710208 (E_RNA) where: Base-Base interactions energy: -34.484 where: short stacking energy: -24.223 Base-Backbone interact. energy: -1.017 local terms energy: -64.209365 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -391.398645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.398645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.398645 (E_RNA) where: Base-Base interactions energy: -260.770 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.584 local terms energy: -130.044807 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.407 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: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -388.251398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.251398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.251398 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.035 local terms energy: -125.875526 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -329.001125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.001125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.001125 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -86.935 Base-Backbone interact. energy: -1.621 local terms energy: -116.309756 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -326.330751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.330751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.330751 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.460 local terms energy: -101.108224 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -254.840424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.840424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.840424 (E_RNA) where: Base-Base interactions energy: -152.720 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.468 local terms energy: -101.651920 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -196.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.886017 (E_RNA) where: Base-Base interactions energy: -107.533 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.155 local terms energy: -89.198268 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -10.370 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -122.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.930981 (E_RNA) where: Base-Base interactions energy: -52.317 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.375 local terms energy: -70.239267 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: 3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -126.400166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.400166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.400166 (E_RNA) where: Base-Base interactions energy: -56.756 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.081 local terms energy: -69.563900 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -12.340 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -113.177687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.177687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.177687 (E_RNA) where: Base-Base interactions energy: -36.720 where: short stacking energy: -34.667 Base-Backbone interact. energy: -0.023 local terms energy: -76.434138 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -12.428 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -101.513152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.513152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.513152 (E_RNA) where: Base-Base interactions energy: -35.384 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.324 local terms energy: -65.805541 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -391.158145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.158145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.158145 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.001 local terms energy: -124.924166 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -384.649760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.649760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649760 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.450 local terms energy: -124.075511 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.488 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -327.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.896572 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.437 local terms energy: -110.534517 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -330.716760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.716760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.716760 (E_RNA) where: Base-Base interactions energy: -227.256 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.622 local terms energy: -102.838934 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -228.657743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.657743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657743 (E_RNA) where: Base-Base interactions energy: -135.346 where: short stacking energy: -69.234 Base-Backbone interact. energy: -0.403 local terms energy: -92.909211 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -15.474 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -240.100987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.100987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.100987 (E_RNA) where: Base-Base interactions energy: -143.292 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.045 local terms energy: -96.764233 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -22.472 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -135.147523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.147523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.147523 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -50.857 Base-Backbone interact. energy: 0.265 local terms energy: -84.555354 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -139.419778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.419778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.419778 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.111 local terms energy: -79.036684 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -113.519068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519068 (E_RNA) where: Base-Base interactions energy: -60.555 where: short stacking energy: -42.698 Base-Backbone interact. energy: 0.675 local terms energy: -53.639112 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -119.822722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.822722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.822722 (E_RNA) where: Base-Base interactions energy: -46.617 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.306 local terms energy: -72.899973 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -393.668348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.668348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.668348 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.008 local terms energy: -126.738767 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -384.775887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.775887 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.550 local terms energy: -127.937971 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -327.423137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.423137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.423137 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.592 local terms energy: -105.144299 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -328.638433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.638433 (E_RNA) where: Base-Base interactions energy: -221.870 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.828 local terms energy: -105.940867 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -243.821394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.821394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.821394 (E_RNA) where: Base-Base interactions energy: -149.905 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.174 local terms energy: -93.742228 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -20.607 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -278.257653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.257653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.257653 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -82.577 Base-Backbone interact. energy: 1.264 local terms energy: -98.426507 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -131.674595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.674595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.674595 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -34.745 Base-Backbone interact. energy: -0.284 local terms energy: -82.023156 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -5.355 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -108.858841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.858841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.858841 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.180 local terms energy: -56.252169 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -135.295226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.295226 (E_RNA) where: Base-Base interactions energy: -73.141 where: short stacking energy: -51.750 Base-Backbone interact. energy: -0.096 local terms energy: -62.058230 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -107.380600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.380600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.380600 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -33.644 Base-Backbone interact. energy: -0.110 local terms energy: -69.513197 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -394.728727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728727 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.025 local terms energy: -125.559362 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -379.454062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.454062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.454062 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.001 local terms energy: -111.809338 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -38.043 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -329.424059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.424059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.424059 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.022 local terms energy: -107.908046 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -307.391952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.391952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.391952 (E_RNA) where: Base-Base interactions energy: -201.767 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.524 local terms energy: -105.101344 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -279.416219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.416219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.416219 (E_RNA) where: Base-Base interactions energy: -177.546 where: short stacking energy: -85.172 Base-Backbone interact. energy: 0.072 local terms energy: -101.942377 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -223.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166039 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -84.203 Base-Backbone interact. energy: 0.653 local terms energy: -90.788896 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -20.005 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -126.231173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.231173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.231173 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -44.950 Base-Backbone interact. energy: -0.505 local terms energy: -77.503046 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -126.131007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.131007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.131007 (E_RNA) where: Base-Base interactions energy: -48.865 where: short stacking energy: -46.364 Base-Backbone interact. energy: 0.263 local terms energy: -77.528715 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -174.149547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.149547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.149547 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -57.301 Base-Backbone interact. energy: 0.200 local terms energy: -83.119562 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -106.472521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.472521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.472521 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -35.317 Base-Backbone interact. energy: 4.715 local terms energy: -75.350004 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -393.307116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.307116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307116 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -122.671 Base-Backbone interact. energy: -0.012 local terms energy: -129.344818 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -380.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227630 (E_RNA) where: Base-Base interactions energy: -257.536 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.115 local terms energy: -122.575927 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.155 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -342.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.049916 (E_RNA) where: Base-Base interactions energy: -231.005 where: short stacking energy: -104.440 Base-Backbone interact. energy: 0.296 local terms energy: -111.341431 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -281.523689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.523689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.523689 (E_RNA) where: Base-Base interactions energy: -172.405 where: short stacking energy: -88.233 Base-Backbone interact. energy: -0.012 local terms energy: -109.106730 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -28.268 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -286.253978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.253978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.253978 (E_RNA) where: Base-Base interactions energy: -196.334 where: short stacking energy: -78.286 Base-Backbone interact. energy: 0.849 local terms energy: -90.769152 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -222.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.151195 (E_RNA) where: Base-Base interactions energy: -120.421 where: short stacking energy: -75.292 Base-Backbone interact. energy: 0.432 local terms energy: -102.162151 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -19.324 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -134.869331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.869331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.869331 (E_RNA) where: Base-Base interactions energy: -49.974 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.058 local terms energy: -84.837786 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -129.494275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.494275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.494275 (E_RNA) where: Base-Base interactions energy: -51.007 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.362 local terms energy: -78.125550 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -124.057931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.057931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.057931 (E_RNA) where: Base-Base interactions energy: -51.692 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.309 local terms energy: -72.056847 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -10.667 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -117.043365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.043365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.043365 (E_RNA) where: Base-Base interactions energy: -34.139 where: short stacking energy: -34.148 Base-Backbone interact. energy: -0.953 local terms energy: -81.950882 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -393.763429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.763429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.763429 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.386 local terms energy: -129.493716 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -393.026439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.026439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.026439 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.804 local terms energy: -130.175696 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -343.765978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.765978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765978 (E_RNA) where: Base-Base interactions energy: -224.914 where: short stacking energy: -91.066 Base-Backbone interact. energy: -0.060 local terms energy: -118.792118 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -284.194234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.194234 (E_RNA) where: Base-Base interactions energy: -181.010 where: short stacking energy: -82.101 Base-Backbone interact. energy: -0.696 local terms energy: -102.488165 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -272.932172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.932172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.932172 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -78.784 Base-Backbone interact. energy: 1.296 local terms energy: -91.373506 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -228.280036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.280036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.280036 (E_RNA) where: Base-Base interactions energy: -139.787 where: short stacking energy: -72.247 Base-Backbone interact. energy: 2.532 local terms energy: -91.024966 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -18.783 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -137.347736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.347736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.347736 (E_RNA) where: Base-Base interactions energy: -51.609 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.324 local terms energy: -85.415107 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.902 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -136.232073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.232073 (E_RNA) where: Base-Base interactions energy: -61.212 where: short stacking energy: -43.367 Base-Backbone interact. energy: -1.226 local terms energy: -73.793920 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -113.690823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.690823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.690823 (E_RNA) where: Base-Base interactions energy: -34.800 where: short stacking energy: -31.448 Base-Backbone interact. energy: 0.113 local terms energy: -79.002911 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -107.170955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.170955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.170955 (E_RNA) where: Base-Base interactions energy: -29.236 where: short stacking energy: -27.842 Base-Backbone interact. energy: -0.871 local terms energy: -77.063188 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -3.189 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: 65 Temperature: 0.900000 Total energy: -395.421867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.421867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.421867 (E_RNA) where: Base-Base interactions energy: -273.585 where: short stacking energy: -126.164 Base-Backbone interact. energy: -0.097 local terms energy: -121.739383 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -387.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.234180 (E_RNA) where: Base-Base interactions energy: -262.020 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.026 local terms energy: -125.188117 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -338.004412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.004412 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.066 local terms energy: -109.860512 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -270.733632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.733632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.733632 (E_RNA) where: Base-Base interactions energy: -170.476 where: short stacking energy: -69.409 Base-Backbone interact. energy: 0.350 local terms energy: -100.607059 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -21.343 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -292.443181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.443181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.443181 (E_RNA) where: Base-Base interactions energy: -197.442 where: short stacking energy: -87.149 Base-Backbone interact. energy: -0.650 local terms energy: -94.351107 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -204.834520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.834520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.834520 (E_RNA) where: Base-Base interactions energy: -114.941 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.594 local terms energy: -89.299985 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.137 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -130.589800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.589800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.589800 (E_RNA) where: Base-Base interactions energy: -50.253 where: short stacking energy: -43.062 Base-Backbone interact. energy: 1.162 local terms energy: -81.498507 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -121.550142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.550142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.550142 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -37.129 Base-Backbone interact. energy: -0.861 local terms energy: -78.271271 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.711954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.711954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.711954 (E_RNA) where: Base-Base interactions energy: -45.414 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.237 local terms energy: -67.061037 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -104.943495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.943495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.943495 (E_RNA) where: Base-Base interactions energy: -40.553 where: short stacking energy: -26.811 Base-Backbone interact. energy: 0.005 local terms energy: -64.394818 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -393.479338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.479338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.479338 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.001 local terms energy: -126.290884 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.327 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -380.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410370 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.473 local terms energy: -119.358215 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -295.169871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.169871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.169871 (E_RNA) where: Base-Base interactions energy: -184.025 where: short stacking energy: -83.135 Base-Backbone interact. energy: -0.026 local terms energy: -111.118858 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -329.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.203066 (E_RNA) where: Base-Base interactions energy: -214.758 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.153 local terms energy: -114.291944 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.446 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -300.663936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.663936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.663936 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.265 local terms energy: -102.457847 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -212.184805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.184805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.184805 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -64.205 Base-Backbone interact. energy: -0.102 local terms energy: -90.732441 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -136.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.759932 (E_RNA) where: Base-Base interactions energy: -61.116 where: short stacking energy: -40.474 Base-Backbone interact. energy: 0.916 local terms energy: -76.559701 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -124.723541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.723541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.723541 (E_RNA) where: Base-Base interactions energy: -54.655 where: short stacking energy: -44.330 Base-Backbone interact. energy: -1.391 local terms energy: -68.677531 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -127.280209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.280209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.280209 (E_RNA) where: Base-Base interactions energy: -44.108 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.164 local terms energy: -83.008904 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -99.345594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.345594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.345594 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -30.415 Base-Backbone interact. energy: -0.211 local terms energy: -68.479244 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -395.103599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.103599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.103599 (E_RNA) where: Base-Base interactions energy: -270.859 where: short stacking energy: -119.826 Base-Backbone interact. energy: -2.273 local terms energy: -121.971549 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -387.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206904 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.530 local terms energy: -120.859456 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -304.748683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.748683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.748683 (E_RNA) where: Base-Base interactions energy: -187.888 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.698 local terms energy: -116.162992 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -330.431584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431584 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.125 local terms energy: -108.574354 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -278.947411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.947411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.947411 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -76.210 Base-Backbone interact. energy: -0.486 local terms energy: -92.177206 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -14.583 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -208.807812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.807812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.807812 (E_RNA) where: Base-Base interactions energy: -128.433 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.945 local terms energy: -79.430268 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -123.925153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.925153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.925153 (E_RNA) where: Base-Base interactions energy: -40.561 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.102 local terms energy: -83.261934 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -125.970962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.970962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.970962 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.121 local terms energy: -82.279524 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -120.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.416480 (E_RNA) where: Base-Base interactions energy: -57.595 where: short stacking energy: -40.252 Base-Backbone interact. energy: -1.192 local terms energy: -61.628924 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -5.188 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -13.102 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -118.716662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.716662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.716662 (E_RNA) where: Base-Base interactions energy: -43.209 where: short stacking energy: -35.250 Base-Backbone interact. energy: 0.196 local terms energy: -75.703602 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -393.820973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.820973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.820973 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.222 local terms energy: -129.275493 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -14.955 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: 68 Temperature: 0.950000 Total energy: -388.565906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.565906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.565906 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.013 local terms energy: -123.090141 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.980 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -340.735870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.735870 (E_RNA) where: Base-Base interactions energy: -226.643 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.159 local terms energy: -113.933469 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -30.703 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -303.276100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.276100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.276100 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.035 local terms energy: -108.761371 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -297.883476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.883476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883476 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.460 local terms energy: -100.048262 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -16.430 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -235.486551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.486551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.486551 (E_RNA) where: Base-Base interactions energy: -138.690 where: short stacking energy: -76.759 Base-Backbone interact. energy: 0.184 local terms energy: -96.980799 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.700 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -139.024995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.024995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.024995 (E_RNA) where: Base-Base interactions energy: -72.188 where: short stacking energy: -51.496 Base-Backbone interact. energy: -0.180 local terms energy: -66.657452 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -127.096587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.096587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.096587 (E_RNA) where: Base-Base interactions energy: -53.083 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.402 local terms energy: -73.611478 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -9.770 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -114.045056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.045056 (E_RNA) where: Base-Base interactions energy: -37.844 where: short stacking energy: -37.243 Base-Backbone interact. energy: 0.054 local terms energy: -76.254399 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -116.208771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.208771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.208771 (E_RNA) where: Base-Base interactions energy: -54.633 where: short stacking energy: -24.942 Base-Backbone interact. energy: -0.822 local terms energy: -60.753780 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -391.285546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.285546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.285546 (E_RNA) where: Base-Base interactions energy: -261.710 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.195 local terms energy: -129.380957 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -38.526 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -383.874995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.874995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.874995 (E_RNA) where: Base-Base interactions energy: -261.718 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.253 local terms energy: -121.903833 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -332.886801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.886801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886801 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -87.298 Base-Backbone interact. energy: 0.186 local terms energy: -113.022066 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -300.868593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.868593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.868593 (E_RNA) where: Base-Base interactions energy: -209.203 where: short stacking energy: -84.963 Base-Backbone interact. energy: -1.398 local terms energy: -90.267087 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -13.390 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -296.763621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.763621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.763621 (E_RNA) where: Base-Base interactions energy: -179.713 where: short stacking energy: -95.462 Base-Backbone interact. energy: -0.055 local terms energy: -116.994738 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -239.628681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.628681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.628681 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -69.647 Base-Backbone interact. energy: 0.450 local terms energy: -96.948976 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -17.562 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -163.474865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.474865 (E_RNA) where: Base-Base interactions energy: -87.653 where: short stacking energy: -47.712 Base-Backbone interact. energy: -0.282 local terms energy: -75.539519 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -104.371084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.371084 (E_RNA) where: Base-Base interactions energy: -34.781 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.081 local terms energy: -69.509182 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -109.994741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.994741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.994741 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.229 local terms energy: -73.634688 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.289 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -110.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080453 (E_RNA) where: Base-Base interactions energy: -26.423 where: short stacking energy: -26.423 Base-Backbone interact. energy: 1.205 local terms energy: -84.862400 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -13.988 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -391.578157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.578157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.578157 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.006 local terms energy: -130.163275 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -385.837746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.837746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.837746 (E_RNA) where: Base-Base interactions energy: -266.544 where: short stacking energy: -117.575 Base-Backbone interact. energy: 1.587 local terms energy: -120.881284 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -338.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.715859 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -93.607 Base-Backbone interact. energy: 1.534 local terms energy: -109.576365 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.583 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -294.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.192675 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -90.823 Base-Backbone interact. energy: 0.315 local terms energy: -103.458831 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -274.255780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.255780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.255780 (E_RNA) where: Base-Base interactions energy: -174.474 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.028 local terms energy: -99.754082 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -26.572 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: 70 Temperature: 1.150000 Total energy: -235.686984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686984 (E_RNA) where: Base-Base interactions energy: -152.817 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.470 local terms energy: -82.400100 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -191.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.164683 (E_RNA) where: Base-Base interactions energy: -101.794 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.221 local terms energy: -89.150424 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -5.532 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -122.771943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.771943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.771943 (E_RNA) where: Base-Base interactions energy: -37.981 where: short stacking energy: -33.584 Base-Backbone interact. energy: -0.458 local terms energy: -84.332532 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -130.347272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.347272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.347272 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -51.551 Base-Backbone interact. energy: 0.305 local terms energy: -67.554272 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -101.401683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.401683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.401683 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.600 local terms energy: -70.795779 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -389.844851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.844851 (E_RNA) where: Base-Base interactions energy: -261.678 where: short stacking energy: -117.764 Base-Backbone interact. energy: 0.209 local terms energy: -128.376242 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -377.741135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.741135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.741135 (E_RNA) where: Base-Base interactions energy: -254.287 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.193 local terms energy: -123.260946 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -339.484597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.484597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.484597 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -94.595 Base-Backbone interact. energy: -1.173 local terms energy: -111.696281 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -277.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.690288 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.022 local terms energy: -110.193518 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -18.320 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -272.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.434618 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.304 local terms energy: -91.050315 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -14.316 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -229.867479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.867479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.867479 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -63.417 Base-Backbone interact. energy: 1.161 local terms energy: -104.173375 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -173.412467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.412467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.412467 (E_RNA) where: Base-Base interactions energy: -90.422 where: short stacking energy: -50.383 Base-Backbone interact. energy: -0.543 local terms energy: -82.448009 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -119.653655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.653655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.653655 (E_RNA) where: Base-Base interactions energy: -54.995 where: short stacking energy: -31.121 Base-Backbone interact. energy: -0.440 local terms energy: -64.218776 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -2.048 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -115.925708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.925708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.925708 (E_RNA) where: Base-Base interactions energy: -48.236 where: short stacking energy: -44.909 Base-Backbone interact. energy: -0.568 local terms energy: -67.122051 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -97.864313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.864313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.864313 (E_RNA) where: Base-Base interactions energy: -31.248 where: short stacking energy: -29.419 Base-Backbone interact. energy: 0.726 local terms energy: -67.342881 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -0.728 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: 72 Temperature: 0.900000 Total energy: -395.534817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.534817 (E_RNA) where: Base-Base interactions energy: -268.149 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.001 local terms energy: -127.384948 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.352 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -394.024909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.024909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.024909 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -123.402 Base-Backbone interact. energy: -1.072 local terms energy: -121.220322 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -322.246573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.246573 (E_RNA) where: Base-Base interactions energy: -221.261 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.125 local terms energy: -100.860836 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -288.946353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.946353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.946353 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.333 local terms energy: -105.832920 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -28.120 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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -253.414572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.414572 (E_RNA) where: Base-Base interactions energy: -167.885 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.610 local terms energy: -84.919778 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -18.465 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -235.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.451320 (E_RNA) where: Base-Base interactions energy: -143.507 where: short stacking energy: -69.903 Base-Backbone interact. energy: 0.664 local terms energy: -92.608157 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -188.873188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.873188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.873188 (E_RNA) where: Base-Base interactions energy: -95.000 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.410 local terms energy: -93.463277 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -12.001 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -123.226248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.226248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.226248 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -48.305 Base-Backbone interact. energy: 0.132 local terms energy: -71.982857 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -113.281245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.281245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.281245 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -34.001 Base-Backbone interact. energy: -0.927 local terms energy: -78.144023 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -116.386692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.386692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.386692 (E_RNA) where: Base-Base interactions energy: -58.439 where: short stacking energy: -22.959 Base-Backbone interact. energy: -1.856 local terms energy: -56.091379 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -389.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.944371 (E_RNA) where: Base-Base interactions energy: -271.108 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.886 local terms energy: -117.950460 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -391.877776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877776 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -124.442 Base-Backbone interact. energy: -1.683 local terms energy: -125.141612 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -337.681414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.681414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.681414 (E_RNA) where: Base-Base interactions energy: -222.440 where: short stacking energy: -104.155 Base-Backbone interact. energy: -1.731 local terms energy: -113.510308 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -11.099 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -307.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.643080 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -85.898 Base-Backbone interact. energy: -2.517 local terms energy: -108.209956 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.264 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -275.923426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.923426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.923426 (E_RNA) where: Base-Base interactions energy: -179.704 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.038 local terms energy: -96.182099 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -27.068 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -197.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.274456 (E_RNA) where: Base-Base interactions energy: -109.562 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.097 local terms energy: -87.614929 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -209.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.027358 (E_RNA) where: Base-Base interactions energy: -132.448 where: short stacking energy: -61.476 Base-Backbone interact. energy: 0.678 local terms energy: -77.257145 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -15.243 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -133.708175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.708175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.708175 (E_RNA) where: Base-Base interactions energy: -65.654 where: short stacking energy: -45.412 Base-Backbone interact. energy: 0.481 local terms energy: -68.535000 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -110.870213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.870213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.870213 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.101 local terms energy: -70.360033 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -100.588142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.588142 (E_RNA) where: Base-Base interactions energy: -38.705 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.002 local terms energy: -61.881860 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -397.728211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.728211 (E_RNA) where: Base-Base interactions energy: -271.393 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.347 local terms energy: -125.988570 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -381.617858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.617858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.617858 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.421 local terms energy: -122.719079 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.946 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -348.506822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.506822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.506822 (E_RNA) where: Base-Base interactions energy: -231.847 where: short stacking energy: -100.474 Base-Backbone interact. energy: -1.078 local terms energy: -115.582730 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -290.781636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.781636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.781636 (E_RNA) where: Base-Base interactions energy: -189.899 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.338 local terms energy: -100.544421 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -274.024533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.024533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024533 (E_RNA) where: Base-Base interactions energy: -174.535 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.179 local terms energy: -99.310694 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -190.147089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.147089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.147089 (E_RNA) where: Base-Base interactions energy: -99.063 where: short stacking energy: -70.107 Base-Backbone interact. energy: 2.042 local terms energy: -93.126358 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -159.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.909994 (E_RNA) where: Base-Base interactions energy: -73.492 where: short stacking energy: -49.722 Base-Backbone interact. energy: 1.813 local terms energy: -88.231098 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -8.245 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -202.366814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.366814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.366814 (E_RNA) where: Base-Base interactions energy: -119.466 where: short stacking energy: -63.400 Base-Backbone interact. energy: -2.198 local terms energy: -80.702889 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.091 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -119.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.696772 (E_RNA) where: Base-Base interactions energy: -40.388 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.191 local terms energy: -79.117617 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -5.621 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -129.111029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.111029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.111029 (E_RNA) where: Base-Base interactions energy: -51.616 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.404 local terms energy: -77.091338 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -397.431501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.431501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.431501 (E_RNA) where: Base-Base interactions energy: -266.422 where: short stacking energy: -122.760 Base-Backbone interact. energy: -0.005 local terms energy: -131.004207 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -386.588221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.588221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.588221 (E_RNA) where: Base-Base interactions energy: -258.366 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.825 local terms energy: -127.397079 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -342.964479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.964479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964479 (E_RNA) where: Base-Base interactions energy: -234.299 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.033 local terms energy: -108.631867 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.118 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: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -304.352036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.352036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.352036 (E_RNA) where: Base-Base interactions energy: -201.858 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.553 local terms energy: -101.941026 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -268.694036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.694036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.694036 (E_RNA) where: Base-Base interactions energy: -168.324 where: short stacking energy: -75.421 Base-Backbone interact. energy: -1.706 local terms energy: -98.664240 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -189.633710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.633710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.633710 (E_RNA) where: Base-Base interactions energy: -96.232 where: short stacking energy: -57.148 Base-Backbone interact. energy: -1.044 local terms energy: -92.357138 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -148.997443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.997443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.997443 (E_RNA) where: Base-Base interactions energy: -69.679 where: short stacking energy: -48.954 Base-Backbone interact. energy: -1.143 local terms energy: -78.175245 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -125.576382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.576382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.576382 (E_RNA) where: Base-Base interactions energy: -61.260 where: short stacking energy: -42.304 Base-Backbone interact. energy: 1.227 local terms energy: -65.543632 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -179.342810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.342810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.342810 (E_RNA) where: Base-Base interactions energy: -101.826 where: short stacking energy: -47.805 Base-Backbone interact. energy: -0.506 local terms energy: -77.010895 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -100.118078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.118078 (E_RNA) where: Base-Base interactions energy: -45.212 where: short stacking energy: -35.135 Base-Backbone interact. energy: -1.263 local terms energy: -53.643791 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -0.414 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -394.194181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.194181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194181 (E_RNA) where: Base-Base interactions energy: -267.724 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.212 local terms energy: -126.258906 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -386.193725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193725 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.995 local terms energy: -126.981995 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -319.604305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.604305 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -85.486 Base-Backbone interact. energy: -1.036 local terms energy: -109.372035 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -346.282194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.282194 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.048 local terms energy: -117.243517 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.270 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -256.566189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.566189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.566189 (E_RNA) where: Base-Base interactions energy: -162.528 where: short stacking energy: -80.937 Base-Backbone interact. energy: -0.289 local terms energy: -93.749320 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -191.087360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.087360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.087360 (E_RNA) where: Base-Base interactions energy: -110.183 where: short stacking energy: -68.207 Base-Backbone interact. energy: 0.192 local terms energy: -81.096013 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -14.397 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -123.102218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.102218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.102218 (E_RNA) where: Base-Base interactions energy: -42.767 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.278 local terms energy: -80.056885 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -126.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.098841 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.772 local terms energy: -74.172580 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -113.988359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.988359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.988359 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.314 local terms energy: -67.052792 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -166.277015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.277015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.277015 (E_RNA) where: Base-Base interactions energy: -82.440 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.581 local terms energy: -83.255611 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -385.946015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.946015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.946015 (E_RNA) where: Base-Base interactions energy: -261.233 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.040 local terms energy: -124.672992 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -22.094 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: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -384.855475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.855475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.855475 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -116.265 Base-Backbone interact. energy: -0.409 local terms energy: -123.120426 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -323.808141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.808141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.808141 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -84.112 Base-Backbone interact. energy: -1.277 local terms energy: -96.320837 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -22.353 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -306.948898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948898 (E_RNA) where: Base-Base interactions energy: -197.841 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.298 local terms energy: -108.810481 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -24.864 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: 77 Temperature: 1.100000 Total energy: -265.187040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.187040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.187040 (E_RNA) where: Base-Base interactions energy: -162.188 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.075 local terms energy: -102.924950 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -191.269038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.269038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.269038 (E_RNA) where: Base-Base interactions energy: -114.023 where: short stacking energy: -58.100 Base-Backbone interact. energy: 1.919 local terms energy: -79.164861 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -124.835323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.835323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.835323 (E_RNA) where: Base-Base interactions energy: -56.758 where: short stacking energy: -41.934 Base-Backbone interact. energy: 2.328 local terms energy: -70.405673 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -133.281385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.281385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.281385 (E_RNA) where: Base-Base interactions energy: -55.610 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.631 local terms energy: -77.040459 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -127.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.337351 (E_RNA) where: Base-Base interactions energy: -56.051 where: short stacking energy: -40.119 Base-Backbone interact. energy: -1.604 local terms energy: -69.682193 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -105.859474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.859474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.859474 (E_RNA) where: Base-Base interactions energy: -43.649 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.524 local terms energy: -61.686029 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -393.908225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.908225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.908225 (E_RNA) where: Base-Base interactions energy: -270.044 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.040 local terms energy: -123.824630 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -382.755440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.755440 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.475 local terms energy: -123.154283 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.190 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -344.979904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.979904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.979904 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.526 local terms energy: -98.994194 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -21.484 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -313.501446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.501446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.501446 (E_RNA) where: Base-Base interactions energy: -210.569 where: short stacking energy: -87.620 Base-Backbone interact. energy: -0.102 local terms energy: -102.830675 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -268.812911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.812911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.812911 (E_RNA) where: Base-Base interactions energy: -173.320 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.027 local terms energy: -95.466317 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -21.222 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -186.336052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.336052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.336052 (E_RNA) where: Base-Base interactions energy: -105.617 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.367 local terms energy: -80.352048 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -145.942868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.942868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.942868 (E_RNA) where: Base-Base interactions energy: -61.908 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.165 local terms energy: -83.869808 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -116.577952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.577952 (E_RNA) where: Base-Base interactions energy: -32.771 where: short stacking energy: -32.771 Base-Backbone interact. energy: -0.133 local terms energy: -83.673975 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -119.752833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.752833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.752833 (E_RNA) where: Base-Base interactions energy: -47.392 where: short stacking energy: -35.152 Base-Backbone interact. energy: 1.646 local terms energy: -74.005975 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -107.183034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183034 (E_RNA) where: Base-Base interactions energy: -33.392 where: short stacking energy: -31.917 Base-Backbone interact. energy: 1.847 local terms energy: -75.638146 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -394.793306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.793306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.793306 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -124.618 Base-Backbone interact. energy: -0.019 local terms energy: -129.964030 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -384.128870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.128870 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.560 local terms energy: -124.862175 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -339.554822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.554822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.554822 (E_RNA) where: Base-Base interactions energy: -228.369 where: short stacking energy: -84.923 Base-Backbone interact. energy: 1.478 local terms energy: -112.663525 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -321.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646020 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.131 local terms energy: -105.491653 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -252.849050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.849050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.849050 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.076 local terms energy: -103.637297 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -22.088 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -201.282487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.282487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.282487 (E_RNA) where: Base-Base interactions energy: -117.752 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.223 local terms energy: -83.307206 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -15.728 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -124.021775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.021775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.021775 (E_RNA) where: Base-Base interactions energy: -46.544 where: short stacking energy: -35.624 Base-Backbone interact. energy: -2.118 local terms energy: -75.359827 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -134.776052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.776052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.776052 (E_RNA) where: Base-Base interactions energy: -63.519 where: short stacking energy: -44.154 Base-Backbone interact. energy: -0.383 local terms energy: -70.873800 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: 1.334 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -126.744995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.744995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.744995 (E_RNA) where: Base-Base interactions energy: -45.472 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.880 local terms energy: -80.393414 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -120.937193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.937193 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.334 local terms energy: -74.038445 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -386.732223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.732223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.732223 (E_RNA) where: Base-Base interactions energy: -261.176 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.015 local terms energy: -125.540444 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -386.569475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569475 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.448 local terms energy: -128.920780 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -327.978606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978606 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -84.198 Base-Backbone interact. energy: -0.887 local terms energy: -98.251417 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -18.888 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -320.276010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276010 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -85.402 Base-Backbone interact. energy: -0.044 local terms energy: -106.236633 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -249.762700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.762700 (E_RNA) where: Base-Base interactions energy: -143.826 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.851 local terms energy: -105.085536 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.060 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -188.418725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.418725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.418725 (E_RNA) where: Base-Base interactions energy: -98.403 where: short stacking energy: -50.660 Base-Backbone interact. energy: -1.838 local terms energy: -88.177841 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -11.398 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -160.098867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.098867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.098867 (E_RNA) where: Base-Base interactions energy: -77.136 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.099 local terms energy: -82.863767 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -131.057636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.057636 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -39.891 Base-Backbone interact. energy: -0.792 local terms energy: -70.818010 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -121.139496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.139496 (E_RNA) where: Base-Base interactions energy: -38.373 where: short stacking energy: -36.522 Base-Backbone interact. energy: 0.885 local terms energy: -83.651259 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -12.979 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -108.497095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.497095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.497095 (E_RNA) where: Base-Base interactions energy: -33.307 where: short stacking energy: -32.434 Base-Backbone interact. energy: -0.253 local terms energy: -74.937155 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.657 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -395.748801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.748801 (E_RNA) where: Base-Base interactions energy: -261.966 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.011 local terms energy: -133.771604 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -389.419042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.419042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.419042 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -110.901 Base-Backbone interact. energy: -1.277 local terms energy: -124.450949 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -332.150257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.150257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.150257 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -94.042 Base-Backbone interact. energy: -1.160 local terms energy: -102.614508 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -325.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676505 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.001 local terms energy: -105.747321 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -269.237679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.237679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.237679 (E_RNA) where: Base-Base interactions energy: -166.729 where: short stacking energy: -80.294 Base-Backbone interact. energy: 1.665 local terms energy: -104.174235 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -21.860 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -180.786896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.786896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.786896 (E_RNA) where: Base-Base interactions energy: -98.274 where: short stacking energy: -62.617 Base-Backbone interact. energy: -0.211 local terms energy: -82.301327 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -18.565 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -139.234037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.234037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.234037 (E_RNA) where: Base-Base interactions energy: -55.987 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.309 local terms energy: -82.937752 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -115.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.281025 (E_RNA) where: Base-Base interactions energy: -48.543 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.234 local terms energy: -66.503992 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -113.681185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.681185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.681185 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -38.763 Base-Backbone interact. energy: 0.514 local terms energy: -60.318360 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: 0.208 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -118.790835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.790835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.790835 (E_RNA) where: Base-Base interactions energy: -49.815 where: short stacking energy: -25.816 Base-Backbone interact. energy: -0.430 local terms energy: -68.545896 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -9.264 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -383.007579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.007579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.007579 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -116.340 Base-Backbone interact. energy: 1.259 local terms energy: -123.404648 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -372.029714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.029714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.029714 (E_RNA) where: Base-Base interactions energy: -260.493 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.090 local terms energy: -111.447123 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -339.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.688246 (E_RNA) where: Base-Base interactions energy: -216.157 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.101 local terms energy: -123.430314 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -326.936820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.936820 (E_RNA) where: Base-Base interactions energy: -232.799 where: short stacking energy: -93.466 Base-Backbone interact. energy: -0.514 local terms energy: -93.623876 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -277.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.285297 (E_RNA) where: Base-Base interactions energy: -176.552 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.059 local terms energy: -100.673834 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -21.639 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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -199.007710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.007710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.007710 (E_RNA) where: Base-Base interactions energy: -110.621 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.112 local terms energy: -88.274342 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -14.753 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -131.138426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.138426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.138426 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.284 local terms energy: -75.135515 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -148.953432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.953432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.953432 (E_RNA) where: Base-Base interactions energy: -70.246 where: short stacking energy: -37.765 Base-Backbone interact. energy: 0.561 local terms energy: -79.268950 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -140.054817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.054817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.054817 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -54.862 Base-Backbone interact. energy: 1.090 local terms energy: -76.010136 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.745 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -102.677336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.677336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.677336 (E_RNA) where: Base-Base interactions energy: -36.543 where: short stacking energy: -36.048 Base-Backbone interact. energy: 0.301 local terms energy: -66.435536 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -365.540101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.540101 (E_RNA) where: Base-Base interactions energy: -245.293 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.053 local terms energy: -120.194554 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -379.359030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.359030 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.560 local terms energy: -115.936254 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -14.591 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -337.778047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778047 (E_RNA) where: Base-Base interactions energy: -228.396 where: short stacking energy: -103.158 Base-Backbone interact. energy: 0.274 local terms energy: -109.655914 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.371 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -329.531454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.531454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.531454 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -87.233 Base-Backbone interact. energy: -1.342 local terms energy: -107.073315 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -273.159111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.159111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.159111 (E_RNA) where: Base-Base interactions energy: -179.704 where: short stacking energy: -86.118 Base-Backbone interact. energy: -1.325 local terms energy: -92.130895 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.559 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: 83 Temperature: 1.150000 Total energy: -190.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.849094 (E_RNA) where: Base-Base interactions energy: -112.451 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.209 local terms energy: -78.189173 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -9.387 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -118.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.120884 (E_RNA) where: Base-Base interactions energy: -40.473 where: short stacking energy: -35.581 Base-Backbone interact. energy: 1.027 local terms energy: -78.675227 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -116.705205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.705205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.705205 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -38.437 Base-Backbone interact. energy: 1.764 local terms energy: -76.068192 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -118.710779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.710779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.710779 (E_RNA) where: Base-Base interactions energy: -48.003 where: short stacking energy: -48.003 Base-Backbone interact. energy: 0.254 local terms energy: -70.961545 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -110.101479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.101479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.101479 (E_RNA) where: Base-Base interactions energy: -45.835 where: short stacking energy: -27.805 Base-Backbone interact. energy: 0.560 local terms energy: -64.826364 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -381.889595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.889595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.889595 (E_RNA) where: Base-Base interactions energy: -269.351 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.241 local terms energy: -112.297774 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -341.059950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.059950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.059950 (E_RNA) where: Base-Base interactions energy: -229.571 where: short stacking energy: -93.166 Base-Backbone interact. energy: 0.088 local terms energy: -111.576363 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -19.301 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -355.435942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.435942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435942 (E_RNA) where: Base-Base interactions energy: -249.801 where: short stacking energy: -90.378 Base-Backbone interact. energy: -1.409 local terms energy: -104.225730 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -313.071898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.071898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.071898 (E_RNA) where: Base-Base interactions energy: -203.123 where: short stacking energy: -91.263 Base-Backbone interact. energy: -1.320 local terms energy: -108.629353 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -19.556 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -304.334104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.334104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.334104 (E_RNA) where: Base-Base interactions energy: -196.351 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.444 local terms energy: -107.538907 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -186.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.358372 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -56.357 Base-Backbone interact. energy: -0.491 local terms energy: -86.500930 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -133.744084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.744084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.744084 (E_RNA) where: Base-Base interactions energy: -75.397 where: short stacking energy: -37.890 Base-Backbone interact. energy: -0.236 local terms energy: -58.110446 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -16.104 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -125.934549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934549 (E_RNA) where: Base-Base interactions energy: -54.410 where: short stacking energy: -43.040 Base-Backbone interact. energy: 0.061 local terms energy: -71.585259 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -10.431 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -117.204847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.204847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.204847 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -36.801 Base-Backbone interact. energy: 0.025 local terms energy: -80.428881 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -93.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.862211 (E_RNA) where: Base-Base interactions energy: -35.849 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.362 local terms energy: -57.651790 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -0.550 tors. eta vs tors. theta energy: 0.940 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -385.830200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.830200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.830200 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.504 local terms energy: -126.633714 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -358.515360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.515360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.515360 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -94.254 Base-Backbone interact. energy: 0.228 local terms energy: -102.393584 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -353.970925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.970925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.970925 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.147 local terms energy: -110.668639 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.734 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -327.715861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.715861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.715861 (E_RNA) where: Base-Base interactions energy: -221.768 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.224 local terms energy: -105.723887 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -26.490 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: 85 Temperature: 1.100000 Total energy: -294.131832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.131832 (E_RNA) where: Base-Base interactions energy: -189.439 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.584 local terms energy: -104.108506 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -178.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.828684 (E_RNA) where: Base-Base interactions energy: -98.104 where: short stacking energy: -55.694 Base-Backbone interact. energy: 0.590 local terms energy: -81.314835 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -113.518616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.518616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.518616 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.504 local terms energy: -67.208395 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -147.944323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.944323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.944323 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.040 local terms energy: -73.761605 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -127.913254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.913254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.913254 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -31.514 Base-Backbone interact. energy: 0.604 local terms energy: -68.476758 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -5.162 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -120.749518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.749518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.749518 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -33.193 Base-Backbone interact. energy: -0.123 local terms energy: -83.893517 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -7.585 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -398.133658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.133658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.133658 (E_RNA) where: Base-Base interactions energy: -275.484 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.076 local terms energy: -122.573586 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.114 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -339.838011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.838011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.838011 (E_RNA) where: Base-Base interactions energy: -237.687 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.411 local terms energy: -101.740455 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -339.625720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.625720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.625720 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.724 local terms energy: -106.938537 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.004 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -317.690674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.690674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.690674 (E_RNA) where: Base-Base interactions energy: -202.143 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.900 local terms energy: -114.648213 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -27.215 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -291.902397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.902397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.902397 (E_RNA) where: Base-Base interactions energy: -192.246 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.007 local terms energy: -99.649056 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -10.578 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -176.497083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.497083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.497083 (E_RNA) where: Base-Base interactions energy: -104.509 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.094 local terms energy: -71.894188 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -131.056828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.056828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.056828 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.856 local terms energy: -83.729991 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -127.929640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.929640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.929640 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.410 local terms energy: -64.850289 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -118.150013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.150013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.150013 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.146 local terms energy: -76.291318 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -107.733859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.733859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.733859 (E_RNA) where: Base-Base interactions energy: -35.993 where: short stacking energy: -32.051 Base-Backbone interact. energy: -0.181 local terms energy: -71.559904 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -389.628090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628090 (E_RNA) where: Base-Base interactions energy: -268.732 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.581 local terms energy: -120.314931 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -350.126517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.126517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.126517 (E_RNA) where: Base-Base interactions energy: -247.879 where: short stacking energy: -92.005 Base-Backbone interact. energy: 0.967 local terms energy: -103.214594 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -336.100146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.100146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.100146 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -112.830 Base-Backbone interact. energy: -0.026 local terms energy: -110.503933 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -292.434047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.434047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.434047 (E_RNA) where: Base-Base interactions energy: -202.009 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.144 local terms energy: -90.281341 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -302.301737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.301737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.301737 (E_RNA) where: Base-Base interactions energy: -202.731 where: short stacking energy: -86.870 Base-Backbone interact. energy: -1.389 local terms energy: -98.181774 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -147.233217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.233217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.233217 (E_RNA) where: Base-Base interactions energy: -56.961 where: short stacking energy: -54.819 Base-Backbone interact. energy: -0.358 local terms energy: -89.913751 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -173.644414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.644414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.644414 (E_RNA) where: Base-Base interactions energy: -97.154 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.196 local terms energy: -76.295355 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -136.799536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.799536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.799536 (E_RNA) where: Base-Base interactions energy: -67.969 where: short stacking energy: -39.249 Base-Backbone interact. energy: 0.280 local terms energy: -69.110130 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -124.684163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.684163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.684163 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -37.387 Base-Backbone interact. energy: 0.019 local terms energy: -76.150396 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.770 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -114.160147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.160147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.160147 (E_RNA) where: Base-Base interactions energy: -51.332 where: short stacking energy: -48.325 Base-Backbone interact. energy: 1.039 local terms energy: -63.866945 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -402.698795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.698795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.698795 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.581 local terms energy: -130.492389 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.119 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -354.162396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.162396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.162396 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -99.503 Base-Backbone interact. energy: 0.673 local terms energy: -109.679154 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -329.635443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.635443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.635443 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.081 local terms energy: -108.084338 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -289.146995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.146995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.146995 (E_RNA) where: Base-Base interactions energy: -175.800 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.856 local terms energy: -112.491822 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -293.141157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.141157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.141157 (E_RNA) where: Base-Base interactions energy: -198.226 where: short stacking energy: -82.687 Base-Backbone interact. energy: -1.301 local terms energy: -93.614501 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -23.475 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -155.521669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.521669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.521669 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.993 local terms energy: -76.426225 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -136.857166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.857166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.857166 (E_RNA) where: Base-Base interactions energy: -56.372 where: short stacking energy: -32.318 Base-Backbone interact. energy: -0.081 local terms energy: -80.404016 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -176.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.371317 (E_RNA) where: Base-Base interactions energy: -91.517 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.517 local terms energy: -84.337012 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -8.329 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -134.385455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.385455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.385455 (E_RNA) where: Base-Base interactions energy: -54.742 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.524 local terms energy: -79.119601 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -113.069091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.069091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.069091 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -35.029 Base-Backbone interact. energy: -0.275 local terms energy: -75.044803 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -4.533 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -392.869576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.869576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.869576 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.326 local terms energy: -122.737560 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -374.564252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.564252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.564252 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.000 local terms energy: -118.252672 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.996 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -348.450712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.450712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.450712 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -87.275 Base-Backbone interact. energy: -1.980 local terms energy: -109.824795 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -25.133 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -311.282268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.282268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.282268 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -90.545 Base-Backbone interact. energy: -0.506 local terms energy: -100.048514 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -19.314 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -267.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.828687 (E_RNA) where: Base-Base interactions energy: -174.391 where: short stacking energy: -65.194 Base-Backbone interact. energy: 1.103 local terms energy: -94.540042 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -164.809016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.809016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.809016 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -44.600 Base-Backbone interact. energy: -0.227 local terms energy: -79.533418 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -133.041736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.041736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.041736 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -54.884 Base-Backbone interact. energy: -0.364 local terms energy: -67.925731 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -7.883 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -183.342513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.342513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.342513 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.557 local terms energy: -80.666167 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -103.044624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.044624 (E_RNA) where: Base-Base interactions energy: -34.495 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.017 local terms energy: -68.532717 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: 2.699 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -103.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.730141 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.161 local terms energy: -67.318041 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -390.021317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.021317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021317 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.260 local terms energy: -129.313088 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -391.268276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.268276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.268276 (E_RNA) where: Base-Base interactions energy: -273.004 where: short stacking energy: -123.074 Base-Backbone interact. energy: 0.369 local terms energy: -118.633156 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -348.980971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.980971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.980971 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -94.802 Base-Backbone interact. energy: -1.381 local terms energy: -108.523569 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -21.637 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -309.144703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.144703 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.434 local terms energy: -116.308219 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -26.637 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -256.713092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.713092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.713092 (E_RNA) where: Base-Base interactions energy: -169.258 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.824 local terms energy: -86.631309 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -163.931370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.931370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.931370 (E_RNA) where: Base-Base interactions energy: -82.256 where: short stacking energy: -46.866 Base-Backbone interact. energy: -0.440 local terms energy: -81.235629 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -184.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.940143 (E_RNA) where: Base-Base interactions energy: -97.202 where: short stacking energy: -48.092 Base-Backbone interact. energy: 0.219 local terms energy: -87.957850 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -8.953 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -127.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.541790 (E_RNA) where: Base-Base interactions energy: -58.921 where: short stacking energy: -54.138 Base-Backbone interact. energy: 0.482 local terms energy: -69.102697 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -114.605911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.605911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.605911 (E_RNA) where: Base-Base interactions energy: -35.543 where: short stacking energy: -32.438 Base-Backbone interact. energy: -0.399 local terms energy: -78.663813 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -113.948951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.948951 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -35.653 Base-Backbone interact. energy: -1.008 local terms energy: -76.366011 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -11.485 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: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -395.311787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.311787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311787 (E_RNA) where: Base-Base interactions energy: -265.736 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.021 local terms energy: -129.555414 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -393.281954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.281954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281954 (E_RNA) where: Base-Base interactions energy: -263.930 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.727 local terms energy: -128.624955 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -329.562356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.562356 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -85.992 Base-Backbone interact. energy: 0.987 local terms energy: -106.398881 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -340.625921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.625921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.625921 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.051 local terms energy: -115.454338 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -247.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524850 (E_RNA) where: Base-Base interactions energy: -152.496 where: short stacking energy: -68.611 Base-Backbone interact. energy: -1.506 local terms energy: -93.522800 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -255.977829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.977829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.977829 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.411 local terms energy: -102.908323 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -13.395 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -192.499595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.499595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.499595 (E_RNA) where: Base-Base interactions energy: -100.092 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.479 local terms energy: -91.929128 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -115.025802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.025802 (E_RNA) where: Base-Base interactions energy: -38.670 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.233 local terms energy: -76.122800 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -107.910615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.910615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.910615 (E_RNA) where: Base-Base interactions energy: -36.614 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.175 local terms energy: -71.121119 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -8.175 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -106.953203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.953203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.953203 (E_RNA) where: Base-Base interactions energy: -43.678 where: short stacking energy: -43.678 Base-Backbone interact. energy: -0.458 local terms energy: -62.817414 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -382.266845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.266845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.266845 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.019 local terms energy: -118.740516 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -370.924901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.924901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.924901 (E_RNA) where: Base-Base interactions energy: -252.414 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.190 local terms energy: -118.321134 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -36.094 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -364.805266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805266 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -101.589 Base-Backbone interact. energy: -0.293 local terms energy: -121.425558 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -16.358 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -330.940954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.940954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.940954 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.791 local terms energy: -96.123587 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -256.014995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.014995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.014995 (E_RNA) where: Base-Base interactions energy: -165.503 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.391 local terms energy: -90.121299 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -18.355 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -249.353194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.353194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.353194 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -68.333 Base-Backbone interact. energy: 0.148 local terms energy: -98.178377 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -133.425365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.425365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.425365 (E_RNA) where: Base-Base interactions energy: -65.836 where: short stacking energy: -26.574 Base-Backbone interact. energy: -1.263 local terms energy: -66.326484 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -183.816024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.816024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.816024 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -49.176 Base-Backbone interact. energy: -0.422 local terms energy: -77.081784 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.647 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -113.197697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.197697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.197697 (E_RNA) where: Base-Base interactions energy: -34.895 where: short stacking energy: -21.244 Base-Backbone interact. energy: -0.275 local terms energy: -78.027035 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -1.914 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -116.144644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.144644 (E_RNA) where: Base-Base interactions energy: -36.614 where: short stacking energy: -23.814 Base-Backbone interact. energy: -1.265 local terms energy: -78.265857 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -387.813683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813683 (E_RNA) where: Base-Base interactions energy: -262.821 where: short stacking energy: -119.947 Base-Backbone interact. energy: -2.587 local terms energy: -122.405235 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -381.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744483 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.239 local terms energy: -120.472734 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -338.976441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.976441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.976441 (E_RNA) where: Base-Base interactions energy: -228.159 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.056 local terms energy: -110.762155 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -315.512120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.512120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.512120 (E_RNA) where: Base-Base interactions energy: -220.951 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.337 local terms energy: -94.224228 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -261.292026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.292026 (E_RNA) where: Base-Base interactions energy: -172.959 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.705 local terms energy: -87.627981 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -276.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.621463 (E_RNA) where: Base-Base interactions energy: -172.510 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.497 local terms energy: -103.614624 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -121.818384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.818384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.818384 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -32.107 Base-Backbone interact. energy: -0.551 local terms energy: -86.521109 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -193.543499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.543499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.543499 (E_RNA) where: Base-Base interactions energy: -108.842 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.431 local terms energy: -84.270226 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -114.693159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.693159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.693159 (E_RNA) where: Base-Base interactions energy: -38.798 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.269 local terms energy: -75.626756 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -108.686176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.686176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.686176 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.301 local terms energy: -71.605709 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -4.078 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: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -401.580175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.580175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.580175 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.000 local terms energy: -137.957234 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -389.020828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.020828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.020828 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -118.002 Base-Backbone interact. energy: 0.155 local terms energy: -130.820187 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -333.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081770 (E_RNA) where: Base-Base interactions energy: -225.525 where: short stacking energy: -97.917 Base-Backbone interact. energy: -1.897 local terms energy: -105.660037 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -313.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.820496 (E_RNA) where: Base-Base interactions energy: -212.472 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.195 local terms energy: -101.153246 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -24.979 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -269.459637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.459637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.459637 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.419 local terms energy: -99.054553 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -260.128343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.128343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.128343 (E_RNA) where: Base-Base interactions energy: -166.807 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.274 local terms energy: -93.047052 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -200.195426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.195426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.195426 (E_RNA) where: Base-Base interactions energy: -115.990 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.145 local terms energy: -84.060885 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -123.330156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.330156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.330156 (E_RNA) where: Base-Base interactions energy: -52.106 where: short stacking energy: -36.944 Base-Backbone interact. energy: -1.629 local terms energy: -69.595287 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -124.784167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.784167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.784167 (E_RNA) where: Base-Base interactions energy: -58.001 where: short stacking energy: -47.387 Base-Backbone interact. energy: -0.465 local terms energy: -66.318938 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -113.236732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.236732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.236732 (E_RNA) where: Base-Base interactions energy: -37.786 where: short stacking energy: -37.510 Base-Backbone interact. energy: -0.415 local terms energy: -75.035963 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -397.607738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.607738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.607738 (E_RNA) where: Base-Base interactions energy: -265.291 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.049 local terms energy: -132.267670 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -377.870016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870016 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.567 local terms energy: -119.043541 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -342.904316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.904316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.904316 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.629 local terms energy: -108.760674 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -21.426 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -322.609487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.609487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.609487 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.079 local terms energy: -110.611456 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -274.366965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.366965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.366965 (E_RNA) where: Base-Base interactions energy: -165.992 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.442 local terms energy: -107.932718 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -23.089 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -259.316325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.316325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316325 (E_RNA) where: Base-Base interactions energy: -162.843 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.840 local terms energy: -95.633647 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -138.824247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.824247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.824247 (E_RNA) where: Base-Base interactions energy: -57.653 where: short stacking energy: -43.977 Base-Backbone interact. energy: 2.406 local terms energy: -83.576949 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -1.926 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -124.428904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.428904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.428904 (E_RNA) where: Base-Base interactions energy: -47.650 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.247 local terms energy: -76.532685 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -110.183770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.183770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.183770 (E_RNA) where: Base-Base interactions energy: -40.257 where: short stacking energy: -36.557 Base-Backbone interact. energy: 0.126 local terms energy: -70.052532 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -122.772084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.772084 (E_RNA) where: Base-Base interactions energy: -51.708 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.493 local terms energy: -70.570504 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -5.697 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -393.538339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.538339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.538339 (E_RNA) where: Base-Base interactions energy: -274.632 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.740 local terms energy: -118.166381 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -378.270387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.270387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.270387 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.111 local terms energy: -124.406087 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -345.421264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.421264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421264 (E_RNA) where: Base-Base interactions energy: -230.979 where: short stacking energy: -104.712 Base-Backbone interact. energy: -1.910 local terms energy: -112.532636 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -16.838 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -318.196872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.196872 (E_RNA) where: Base-Base interactions energy: -217.933 where: short stacking energy: -84.053 Base-Backbone interact. energy: 1.404 local terms energy: -101.668001 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -21.777 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: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -300.550714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.550714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.550714 (E_RNA) where: Base-Base interactions energy: -191.749 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.671 local terms energy: -108.130376 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -280.844870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.844870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.844870 (E_RNA) where: Base-Base interactions energy: -173.844 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.052 local terms energy: -106.948060 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -133.175172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.175172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.175172 (E_RNA) where: Base-Base interactions energy: -56.361 where: short stacking energy: -35.406 Base-Backbone interact. energy: 2.100 local terms energy: -78.913624 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -12.171 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -113.591045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.591045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.591045 (E_RNA) where: Base-Base interactions energy: -35.812 where: short stacking energy: -33.509 Base-Backbone interact. energy: -0.140 local terms energy: -77.638974 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -122.098053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.098053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.098053 (E_RNA) where: Base-Base interactions energy: -51.456 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.130 local terms energy: -70.512094 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -111.388133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388133 (E_RNA) where: Base-Base interactions energy: -45.703 where: short stacking energy: -16.999 Base-Backbone interact. energy: -0.461 local terms energy: -65.224786 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -392.188172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188172 (E_RNA) where: Base-Base interactions energy: -268.519 where: short stacking energy: -120.539 Base-Backbone interact. energy: -1.360 local terms energy: -122.308997 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -388.507944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.507944 (E_RNA) where: Base-Base interactions energy: -258.496 where: short stacking energy: -115.153 Base-Backbone interact. energy: -2.605 local terms energy: -127.406445 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -349.521745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.521745 (E_RNA) where: Base-Base interactions energy: -242.087 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.486 local terms energy: -106.948280 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -332.174346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.174346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.174346 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.038 local terms energy: -104.960326 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.671 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -291.715082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.715082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.715082 (E_RNA) where: Base-Base interactions energy: -197.672 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.587 local terms energy: -93.456027 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -23.152 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -258.505160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.505160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.505160 (E_RNA) where: Base-Base interactions energy: -153.843 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.173 local terms energy: -104.488719 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -128.211623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.211623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.211623 (E_RNA) where: Base-Base interactions energy: -47.984 where: short stacking energy: -47.863 Base-Backbone interact. energy: -0.088 local terms energy: -80.139424 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -7.312 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -130.802458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.802458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.802458 (E_RNA) where: Base-Base interactions energy: -57.703 where: short stacking energy: -38.985 Base-Backbone interact. energy: -2.470 local terms energy: -70.629560 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -10.569 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -155.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.006665 (E_RNA) where: Base-Base interactions energy: -83.767 where: short stacking energy: -47.793 Base-Backbone interact. energy: -0.829 local terms energy: -70.411137 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -106.998124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.998124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.998124 (E_RNA) where: Base-Base interactions energy: -38.809 where: short stacking energy: -30.295 Base-Backbone interact. energy: -0.112 local terms energy: -68.077406 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -1.447 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -390.657660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.657660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.657660 (E_RNA) where: Base-Base interactions energy: -261.363 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.046 local terms energy: -129.248681 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.878 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -379.241128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.241128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241128 (E_RNA) where: Base-Base interactions energy: -263.067 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.073 local terms energy: -116.101980 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -342.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.558727 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.002 local terms energy: -118.975817 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -320.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.934489 (E_RNA) where: Base-Base interactions energy: -218.746 where: short stacking energy: -76.590 Base-Backbone interact. energy: -1.179 local terms energy: -101.009293 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -285.593843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.593843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.593843 (E_RNA) where: Base-Base interactions energy: -173.490 where: short stacking energy: -76.603 Base-Backbone interact. energy: 1.000 local terms energy: -113.104565 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -253.202890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.202890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.202890 (E_RNA) where: Base-Base interactions energy: -163.004 where: short stacking energy: -78.770 Base-Backbone interact. energy: 0.124 local terms energy: -90.322249 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -123.473230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.473230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.473230 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.244 local terms energy: -76.142484 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -140.447609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.447609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.447609 (E_RNA) where: Base-Base interactions energy: -45.788 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.022 local terms energy: -94.637131 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -119.687935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.687935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.687935 (E_RNA) where: Base-Base interactions energy: -38.955 where: short stacking energy: -24.045 Base-Backbone interact. energy: -0.328 local terms energy: -80.405233 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -106.819720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.819720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.819720 (E_RNA) where: Base-Base interactions energy: -41.419 where: short stacking energy: -28.960 Base-Backbone interact. energy: -0.776 local terms energy: -64.624176 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -392.663727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.663727 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.852 local terms energy: -127.704202 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.180 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -376.953050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.953050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953050 (E_RNA) where: Base-Base interactions energy: -251.625 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.002 local terms energy: -125.325903 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -348.936355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.936355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.936355 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.014 local terms energy: -114.373631 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -288.920542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.920542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.920542 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.260 local terms energy: -94.129902 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -296.061379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.061379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.061379 (E_RNA) where: Base-Base interactions energy: -192.889 where: short stacking energy: -80.180 Base-Backbone interact. energy: -1.189 local terms energy: -101.983727 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -250.246848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.246848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.246848 (E_RNA) where: Base-Base interactions energy: -150.162 where: short stacking energy: -75.302 Base-Backbone interact. energy: -0.364 local terms energy: -99.721122 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -20.155 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: 99 Temperature: 1.200000 Total energy: -151.111174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.111174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.111174 (E_RNA) where: Base-Base interactions energy: -69.514 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.336 local terms energy: -81.261834 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -128.834514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.834514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.834514 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.425 local terms energy: -65.963357 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -126.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.716438 (E_RNA) where: Base-Base interactions energy: -60.358 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.022 local terms energy: -66.336307 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -103.911384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.911384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.911384 (E_RNA) where: Base-Base interactions energy: -35.676 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.199 local terms energy: -68.036093 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -380.266492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.266492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.266492 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.045 local terms energy: -115.806542 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -383.065866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.065866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.065866 (E_RNA) where: Base-Base interactions energy: -263.519 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.235 local terms energy: -119.311665 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -346.507013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.507013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.507013 (E_RNA) where: Base-Base interactions energy: -235.726 where: short stacking energy: -91.333 Base-Backbone interact. energy: -0.052 local terms energy: -110.729566 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -282.477568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.477568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.477568 (E_RNA) where: Base-Base interactions energy: -185.298 where: short stacking energy: -94.577 Base-Backbone interact. energy: -0.017 local terms energy: -97.162535 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -25.586 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: 100 Temperature: 1.100000 Total energy: -311.050697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050697 (E_RNA) where: Base-Base interactions energy: -211.745 where: short stacking energy: -89.565 Base-Backbone interact. energy: 0.630 local terms energy: -99.934979 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -21.317 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -226.000849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.000849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.000849 (E_RNA) where: Base-Base interactions energy: -130.598 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.162 local terms energy: -95.241246 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -167.114888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.114888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.114888 (E_RNA) where: Base-Base interactions energy: -92.644 where: short stacking energy: -49.882 Base-Backbone interact. energy: 1.182 local terms energy: -75.652893 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -124.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.903439 (E_RNA) where: Base-Base interactions energy: -60.878 where: short stacking energy: -33.368 Base-Backbone interact. energy: 1.573 local terms energy: -65.599195 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -113.247530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.247530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.247530 (E_RNA) where: Base-Base interactions energy: -50.955 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.488 local terms energy: -61.804014 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -106.265156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.265156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.265156 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -37.716 Base-Backbone interact. energy: -1.205 local terms energy: -67.344310 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -395.336402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.336402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.336402 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.224 local terms energy: -124.278392 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.551 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -365.196748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.196748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.196748 (E_RNA) where: Base-Base interactions energy: -244.912 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.760 local terms energy: -119.525205 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.493 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -371.960389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.960389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.960389 (E_RNA) where: Base-Base interactions energy: -252.301 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.198 local terms energy: -119.461488 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -302.955038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.955038 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.934 local terms energy: -95.198199 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -274.802915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802915 (E_RNA) where: Base-Base interactions energy: -178.733 where: short stacking energy: -86.292 Base-Backbone interact. energy: -0.095 local terms energy: -95.974553 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -23.683 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -154.657313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.657313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.657313 (E_RNA) where: Base-Base interactions energy: -88.916 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.390 local terms energy: -65.351131 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -217.827063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.827063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.827063 (E_RNA) where: Base-Base interactions energy: -128.362 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.844 local terms energy: -88.621312 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -19.298 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -119.910701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.910701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.910701 (E_RNA) where: Base-Base interactions energy: -45.065 where: short stacking energy: -45.065 Base-Backbone interact. energy: 0.054 local terms energy: -74.899264 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -1.321 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -142.559219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.559219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.559219 (E_RNA) where: Base-Base interactions energy: -82.054 where: short stacking energy: -40.994 Base-Backbone interact. energy: -2.114 local terms energy: -58.391639 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -119.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.977189 (E_RNA) where: Base-Base interactions energy: -53.182 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.322 local terms energy: -66.472386 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -399.660766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.660766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.660766 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.652 local terms energy: -133.024472 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -362.267385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.267385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.267385 (E_RNA) where: Base-Base interactions energy: -239.736 where: short stacking energy: -102.847 Base-Backbone interact. energy: -1.107 local terms energy: -121.424264 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -381.121147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.121147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.121147 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.092 local terms energy: -126.537306 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -306.829706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.829706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829706 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -78.886 Base-Backbone interact. energy: -1.377 local terms energy: -103.340596 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -291.427506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.427506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.427506 (E_RNA) where: Base-Base interactions energy: -174.213 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.163 local terms energy: -117.051951 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -138.613839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.613839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.613839 (E_RNA) where: Base-Base interactions energy: -55.579 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.309 local terms energy: -82.726172 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -6.313 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -228.039493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.039493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.039493 (E_RNA) where: Base-Base interactions energy: -136.414 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.250 local terms energy: -91.375849 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -125.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.933713 (E_RNA) where: Base-Base interactions energy: -57.483 where: short stacking energy: -43.178 Base-Backbone interact. energy: 1.686 local terms energy: -70.136634 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -118.762867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.762867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.762867 (E_RNA) where: Base-Base interactions energy: -41.158 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.633 local terms energy: -76.972036 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -95.459222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.459222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.459222 (E_RNA) where: Base-Base interactions energy: -36.786 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.022 local terms energy: -58.651351 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -397.970215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.970215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.970215 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -121.800 Base-Backbone interact. energy: -1.435 local terms energy: -129.882194 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -386.874202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.874202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874202 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -120.167 Base-Backbone interact. energy: -0.005 local terms energy: -122.762492 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -35.827 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: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -346.206863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.206863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206863 (E_RNA) where: Base-Base interactions energy: -223.452 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.076 local terms energy: -122.678703 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -284.084478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.084478 (E_RNA) where: Base-Base interactions energy: -186.289 where: short stacking energy: -93.594 Base-Backbone interact. energy: 0.490 local terms energy: -98.285528 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -295.617841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617841 (E_RNA) where: Base-Base interactions energy: -191.761 where: short stacking energy: -85.053 Base-Backbone interact. energy: -1.119 local terms energy: -102.737924 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -237.654655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.654655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.654655 (E_RNA) where: Base-Base interactions energy: -136.088 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.594 local terms energy: -100.972794 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -26.613 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -124.596542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.596542 (E_RNA) where: Base-Base interactions energy: -44.113 where: short stacking energy: -40.574 Base-Backbone interact. energy: -0.256 local terms energy: -80.227486 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -119.876292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.876292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.876292 (E_RNA) where: Base-Base interactions energy: -44.093 where: short stacking energy: -35.387 Base-Backbone interact. energy: -0.309 local terms energy: -75.474010 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -121.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.089163 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.061 local terms energy: -73.857711 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -111.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.682175 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -34.420 Base-Backbone interact. energy: 0.558 local terms energy: -62.171364 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -12.578 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -388.489821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.489821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.489821 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.932 local terms energy: -119.693509 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.606 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -391.840948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.840948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.840948 (E_RNA) where: Base-Base interactions energy: -265.285 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.194 local terms energy: -126.362301 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -298.114971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.114971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.114971 (E_RNA) where: Base-Base interactions energy: -189.708 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.178 local terms energy: -108.229622 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.639 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -346.727095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.727095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727095 (E_RNA) where: Base-Base interactions energy: -238.845 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.231 local terms energy: -107.651402 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -33.497 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -276.414517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.414517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.414517 (E_RNA) where: Base-Base interactions energy: -184.773 where: short stacking energy: -81.499 Base-Backbone interact. energy: 0.769 local terms energy: -92.410569 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -221.800773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.800773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.800773 (E_RNA) where: Base-Base interactions energy: -135.138 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.244 local terms energy: -86.419386 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -127.124513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.124513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.124513 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -33.479 Base-Backbone interact. energy: -1.344 local terms energy: -75.996147 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -115.008524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.008524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.008524 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -38.310 Base-Backbone interact. energy: -1.059 local terms energy: -68.163635 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -0.634 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -137.800693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.800693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.800693 (E_RNA) where: Base-Base interactions energy: -54.946 where: short stacking energy: -44.020 Base-Backbone interact. energy: 0.991 local terms energy: -83.845136 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -105.040896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.040896 (E_RNA) where: Base-Base interactions energy: -29.464 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.567 local terms energy: -75.009680 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: 7.119 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: 105 Temperature: 0.900000 Total energy: -397.333158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333158 (E_RNA) where: Base-Base interactions energy: -266.916 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.326 local terms energy: -130.091323 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -389.121566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.121566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.121566 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.032 local terms energy: -122.651167 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.357 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -315.171317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171317 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -88.237 Base-Backbone interact. energy: -0.136 local terms energy: -107.064328 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -26.681 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -330.875288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.875288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.875288 (E_RNA) where: Base-Base interactions energy: -221.197 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.051 local terms energy: -109.627589 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -286.900472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.900472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.900472 (E_RNA) where: Base-Base interactions energy: -188.861 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.564 local terms energy: -97.475340 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -150.992584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.992584 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.157 local terms energy: -93.170333 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -254.364014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.364014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.364014 (E_RNA) where: Base-Base interactions energy: -159.148 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.011 local terms energy: -95.205560 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -119.329041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.329041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.329041 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.418 local terms energy: -69.908143 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -121.219486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.219486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.219486 (E_RNA) where: Base-Base interactions energy: -53.020 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.157 local terms energy: -68.042409 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -8.539 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -118.334934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.334934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.334934 (E_RNA) where: Base-Base interactions energy: -45.021 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.191 local terms energy: -73.123481 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -392.351897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.351897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.351897 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.000 local terms energy: -130.412207 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -387.409748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.409748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.409748 (E_RNA) where: Base-Base interactions energy: -252.756 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.599 local terms energy: -134.055080 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.407 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -346.636670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.636670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.636670 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.107 local terms energy: -116.479369 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -305.943104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.943104 (E_RNA) where: Base-Base interactions energy: -200.828 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.408 local terms energy: -104.706595 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -25.802 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -288.492426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.492426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.492426 (E_RNA) where: Base-Base interactions energy: -187.340 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.279 local terms energy: -100.873030 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -148.903872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.903872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.903872 (E_RNA) where: Base-Base interactions energy: -68.863 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.613 local terms energy: -79.427793 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -201.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.019114 (E_RNA) where: Base-Base interactions energy: -117.609 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.321 local terms energy: -83.088736 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -13.735 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -129.451331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.451331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.451331 (E_RNA) where: Base-Base interactions energy: -55.520 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.248 local terms energy: -73.684067 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -133.065312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.065312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.065312 (E_RNA) where: Base-Base interactions energy: -55.407 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.922 local terms energy: -76.736439 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -98.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.157396 (E_RNA) where: Base-Base interactions energy: -33.918 where: short stacking energy: -24.164 Base-Backbone interact. energy: -0.129 local terms energy: -64.110418 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -386.457607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457607 (E_RNA) where: Base-Base interactions energy: -262.300 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.093 local terms energy: -124.064595 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -387.160651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.160651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.160651 (E_RNA) where: Base-Base interactions energy: -265.946 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.017 local terms energy: -121.197387 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -333.978518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.978518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.978518 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -96.420 Base-Backbone interact. energy: -1.067 local terms energy: -105.275781 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -309.067179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.067179 (E_RNA) where: Base-Base interactions energy: -196.733 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.576 local terms energy: -111.758179 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -268.240768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.240768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.240768 (E_RNA) where: Base-Base interactions energy: -174.849 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.544 local terms energy: -92.847704 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -227.381158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.381158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.381158 (E_RNA) where: Base-Base interactions energy: -137.029 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.300 local terms energy: -90.051659 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -118.761575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.761575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.761575 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -40.311 Base-Backbone interact. energy: 0.162 local terms energy: -75.549454 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -110.163706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.163706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.163706 (E_RNA) where: Base-Base interactions energy: -43.436 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.483 local terms energy: -66.244627 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: 4.356 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -114.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.934388 (E_RNA) where: Base-Base interactions energy: -51.445 where: short stacking energy: -49.606 Base-Backbone interact. energy: 0.553 local terms energy: -64.042988 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -103.115441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115441 (E_RNA) where: Base-Base interactions energy: -35.542 where: short stacking energy: -30.452 Base-Backbone interact. energy: -0.463 local terms energy: -67.110304 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -395.296639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.296639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296639 (E_RNA) where: Base-Base interactions energy: -264.470 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.461 local terms energy: -130.365643 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -386.538954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.538954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.538954 (E_RNA) where: Base-Base interactions energy: -259.084 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.317 local terms energy: -127.138209 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.808 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: 108 Temperature: 1.000000 Total energy: -344.346383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.346383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.346383 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.059 local terms energy: -110.881552 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -303.112368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.112368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.112368 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -70.624 Base-Backbone interact. energy: -1.093 local terms energy: -103.135118 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -285.896469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.896469 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -78.499 Base-Backbone interact. energy: 0.541 local terms energy: -105.111262 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -235.887561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.887561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.887561 (E_RNA) where: Base-Base interactions energy: -150.697 where: short stacking energy: -76.186 Base-Backbone interact. energy: -0.169 local terms energy: -85.021759 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -137.307247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.307247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.307247 (E_RNA) where: Base-Base interactions energy: -59.609 where: short stacking energy: -38.408 Base-Backbone interact. energy: 0.843 local terms energy: -78.540524 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -121.146356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.146356 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -29.577 Base-Backbone interact. energy: 0.182 local terms energy: -73.238663 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -115.443156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.443156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.443156 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -32.275 Base-Backbone interact. energy: -0.108 local terms energy: -66.660306 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -113.200178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200178 (E_RNA) where: Base-Base interactions energy: -34.821 where: short stacking energy: -32.594 Base-Backbone interact. energy: -0.802 local terms energy: -77.576823 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -15.592 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -399.532086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.532086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.532086 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.308 local terms energy: -130.888930 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -354.765346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.765346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.765346 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.722 local terms energy: -114.385707 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.330 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: 109 Temperature: 1.000000 Total energy: -377.887627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.887627 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -108.549 Base-Backbone interact. energy: -0.445 local terms energy: -119.621163 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.413 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -299.968995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968995 (E_RNA) where: Base-Base interactions energy: -193.016 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.151 local terms energy: -106.802009 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -18.650 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -303.273286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.273286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.273286 (E_RNA) where: Base-Base interactions energy: -198.495 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.110 local terms energy: -104.668521 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -223.668164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.668164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.668164 (E_RNA) where: Base-Base interactions energy: -134.551 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.344 local terms energy: -88.773476 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -144.720387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.720387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.720387 (E_RNA) where: Base-Base interactions energy: -60.762 where: short stacking energy: -57.643 Base-Backbone interact. energy: -0.250 local terms energy: -83.709254 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -21.725 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -125.065182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.065182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.065182 (E_RNA) where: Base-Base interactions energy: -47.696 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.037 local terms energy: -77.331864 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -16.635 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -116.001250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.001250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.001250 (E_RNA) where: Base-Base interactions energy: -51.918 where: short stacking energy: -30.997 Base-Backbone interact. energy: 0.034 local terms energy: -64.117189 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -112.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.900494 (E_RNA) where: Base-Base interactions energy: -49.038 where: short stacking energy: -45.849 Base-Backbone interact. energy: 0.072 local terms energy: -63.934534 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -392.341550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.341550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.341550 (E_RNA) where: Base-Base interactions energy: -265.106 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.005 local terms energy: -127.230740 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.911 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -356.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.461483 (E_RNA) where: Base-Base interactions energy: -243.703 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.084 local terms energy: -112.674074 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.339 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -380.460252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.460252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.460252 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.009 local terms energy: -120.038214 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -305.289190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.289190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.289190 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.048 local terms energy: -102.267455 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -291.688063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688063 (E_RNA) where: Base-Base interactions energy: -174.749 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.214 local terms energy: -116.724840 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -225.979545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.979545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.979545 (E_RNA) where: Base-Base interactions energy: -142.963 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.421 local terms energy: -82.595888 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -128.455138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.455138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.455138 (E_RNA) where: Base-Base interactions energy: -56.147 where: short stacking energy: -47.157 Base-Backbone interact. energy: -0.188 local terms energy: -72.120556 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -110.295480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.295480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.295480 (E_RNA) where: Base-Base interactions energy: -32.972 where: short stacking energy: -22.019 Base-Backbone interact. energy: -0.925 local terms energy: -76.398601 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -114.601887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.601887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.601887 (E_RNA) where: Base-Base interactions energy: -53.383 where: short stacking energy: -49.926 Base-Backbone interact. energy: -0.514 local terms energy: -60.704717 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -117.907383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.907383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.907383 (E_RNA) where: Base-Base interactions energy: -49.374 where: short stacking energy: -43.784 Base-Backbone interact. energy: -0.130 local terms energy: -68.403070 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -390.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.012441 (E_RNA) where: Base-Base interactions energy: -270.813 where: short stacking energy: -121.314 Base-Backbone interact. energy: -0.052 local terms energy: -119.147025 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -393.482010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.482010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482010 (E_RNA) where: Base-Base interactions energy: -262.807 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.058 local terms energy: -130.617141 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -334.333377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.333377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.333377 (E_RNA) where: Base-Base interactions energy: -228.393 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.051 local terms energy: -105.889651 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -310.159012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.159012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.159012 (E_RNA) where: Base-Base interactions energy: -204.779 where: short stacking energy: -82.128 Base-Backbone interact. energy: 0.579 local terms energy: -105.958973 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -291.075946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.075946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.075946 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -94.779 Base-Backbone interact. energy: -0.849 local terms energy: -95.406670 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -247.374083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.374083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.374083 (E_RNA) where: Base-Base interactions energy: -156.290 where: short stacking energy: -69.122 Base-Backbone interact. energy: -0.216 local terms energy: -90.868222 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -17.416 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: 111 Temperature: 1.200000 Total energy: -170.934100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.934100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.934100 (E_RNA) where: Base-Base interactions energy: -95.912 where: short stacking energy: -56.601 Base-Backbone interact. energy: 0.038 local terms energy: -75.060272 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -131.801446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.801446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.801446 (E_RNA) where: Base-Base interactions energy: -61.250 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.421 local terms energy: -70.130006 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -119.233295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.233295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.233295 (E_RNA) where: Base-Base interactions energy: -52.382 where: short stacking energy: -38.654 Base-Backbone interact. energy: 2.232 local terms energy: -69.082727 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -117.349192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.349192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.349192 (E_RNA) where: Base-Base interactions energy: -56.514 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.299 local terms energy: -60.536328 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: 3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -395.570793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.570793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570793 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -124.976 Base-Backbone interact. energy: 0.345 local terms energy: -121.368827 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -384.585954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.585954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585954 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -112.352 Base-Backbone interact. energy: -3.491 local terms energy: -115.806167 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -37.893 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -347.647334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.647334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.647334 (E_RNA) where: Base-Base interactions energy: -235.691 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.766 local terms energy: -111.190157 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -309.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.274663 (E_RNA) where: Base-Base interactions energy: -212.967 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.431 local terms energy: -95.876061 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -19.996 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -296.297242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.297242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.297242 (E_RNA) where: Base-Base interactions energy: -200.259 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.211 local terms energy: -95.827326 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -217.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.400408 (E_RNA) where: Base-Base interactions energy: -127.288 where: short stacking energy: -68.291 Base-Backbone interact. energy: -0.124 local terms energy: -89.988670 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -17.114 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -189.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.431445 (E_RNA) where: Base-Base interactions energy: -102.825 where: short stacking energy: -59.118 Base-Backbone interact. energy: 1.896 local terms energy: -88.502154 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -136.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.381379 (E_RNA) where: Base-Base interactions energy: -58.692 where: short stacking energy: -49.869 Base-Backbone interact. energy: -0.313 local terms energy: -77.376347 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -116.803993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.803993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.803993 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -43.353 Base-Backbone interact. energy: 0.495 local terms energy: -73.342562 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -110.160685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.160685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160685 (E_RNA) where: Base-Base interactions energy: -40.084 where: short stacking energy: -37.812 Base-Backbone interact. energy: 1.559 local terms energy: -71.636047 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -6.558 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -387.320334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.320334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.320334 (E_RNA) where: Base-Base interactions energy: -271.044 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.141 local terms energy: -116.135969 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -395.983971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.983971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.983971 (E_RNA) where: Base-Base interactions energy: -262.406 where: short stacking energy: -124.505 Base-Backbone interact. energy: 0.264 local terms energy: -133.841596 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -354.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.338530 (E_RNA) where: Base-Base interactions energy: -236.544 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.411 local terms energy: -117.384039 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -283.530265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.530265 (E_RNA) where: Base-Base interactions energy: -177.533 where: short stacking energy: -75.900 Base-Backbone interact. energy: -0.805 local terms energy: -105.191998 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -309.166764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166764 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.894 local terms energy: -99.630608 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -236.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.583660 (E_RNA) where: Base-Base interactions energy: -139.237 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.919 local terms energy: -96.427976 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -136.809975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.809975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.809975 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -51.232 Base-Backbone interact. energy: 0.192 local terms energy: -83.425997 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -11.820 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -111.297032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297032 (E_RNA) where: Base-Base interactions energy: -28.796 where: short stacking energy: -27.898 Base-Backbone interact. energy: 1.473 local terms energy: -83.973665 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -111.081391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.081391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.081391 (E_RNA) where: Base-Base interactions energy: -34.592 where: short stacking energy: -29.530 Base-Backbone interact. energy: -1.103 local terms energy: -75.387248 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -109.046099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.046099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.046099 (E_RNA) where: Base-Base interactions energy: -28.254 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.347 local terms energy: -80.444760 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -14.974 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -392.605056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.605056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.605056 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -122.267 Base-Backbone interact. energy: -0.016 local terms energy: -128.377742 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.355 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -380.689016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.689016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.689016 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.069 local terms energy: -124.225972 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -33.535 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -357.501683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.501683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.501683 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -105.483 Base-Backbone interact. energy: 0.078 local terms energy: -121.589165 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -312.680557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.680557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.680557 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.006 local terms energy: -112.324621 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -289.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.167304 (E_RNA) where: Base-Base interactions energy: -190.155 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.166 local terms energy: -98.845924 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -194.976374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.976374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.976374 (E_RNA) where: Base-Base interactions energy: -117.045 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.556 local terms energy: -77.375362 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -141.427581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.427581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.427581 (E_RNA) where: Base-Base interactions energy: -63.476 where: short stacking energy: -56.206 Base-Backbone interact. energy: -0.375 local terms energy: -77.575866 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -127.549253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.549253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.549253 (E_RNA) where: Base-Base interactions energy: -57.052 where: short stacking energy: -44.216 Base-Backbone interact. energy: -0.476 local terms energy: -70.021684 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -116.335037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.335037 (E_RNA) where: Base-Base interactions energy: -35.475 where: short stacking energy: -31.609 Base-Backbone interact. energy: -1.398 local terms energy: -79.461981 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -98.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.389959 (E_RNA) where: Base-Base interactions energy: -32.935 where: short stacking energy: -30.857 Base-Backbone interact. energy: -0.326 local terms energy: -65.129693 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -398.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.912260 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.006 local terms energy: -134.773600 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.909 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -394.985079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.985079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985079 (E_RNA) where: Base-Base interactions energy: -267.473 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.386 local terms energy: -127.126326 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -319.019912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.019912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.019912 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.151 local terms energy: -109.902533 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -310.345129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.345129 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -102.426 Base-Backbone interact. energy: -0.160 local terms energy: -107.700500 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -28.461 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -284.009846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.009846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.009846 (E_RNA) where: Base-Base interactions energy: -196.231 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.417 local terms energy: -87.361787 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -201.487258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487258 (E_RNA) where: Base-Base interactions energy: -118.268 where: short stacking energy: -74.221 Base-Backbone interact. energy: 0.074 local terms energy: -83.293254 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -145.245041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.245041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.245041 (E_RNA) where: Base-Base interactions energy: -68.872 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.014 local terms energy: -76.359339 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -118.693572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.693572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.693572 (E_RNA) where: Base-Base interactions energy: -39.563 where: short stacking energy: -35.655 Base-Backbone interact. energy: 1.017 local terms energy: -80.148189 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -111.946110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.946110 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.185 local terms energy: -74.539410 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.929 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -106.042503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.042503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.042503 (E_RNA) where: Base-Base interactions energy: -30.915 where: short stacking energy: -23.691 Base-Backbone interact. energy: -0.058 local terms energy: -75.069027 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -395.091786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.091786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.091786 (E_RNA) where: Base-Base interactions energy: -263.960 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.006 local terms energy: -131.125503 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -388.137839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137839 (E_RNA) where: Base-Base interactions energy: -263.072 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.003 local terms energy: -125.062288 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.742 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -315.057586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.057586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.057586 (E_RNA) where: Base-Base interactions energy: -205.371 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.138 local terms energy: -109.548772 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -325.585234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.585234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585234 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -98.398 Base-Backbone interact. energy: -0.055 local terms energy: -103.548012 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -276.549379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.549379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.549379 (E_RNA) where: Base-Base interactions energy: -179.251 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.449 local terms energy: -96.849942 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -206.803758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.803758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803758 (E_RNA) where: Base-Base interactions energy: -116.753 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.101 local terms energy: -89.949754 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -11.412 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -128.997327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.997327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.997327 (E_RNA) where: Base-Base interactions energy: -50.793 where: short stacking energy: -33.673 Base-Backbone interact. energy: -1.329 local terms energy: -76.875449 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.304 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -120.077828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.077828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.077828 (E_RNA) where: Base-Base interactions energy: -51.840 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.231 local terms energy: -68.007641 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -120.759722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.759722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.759722 (E_RNA) where: Base-Base interactions energy: -44.499 where: short stacking energy: -44.499 Base-Backbone interact. energy: -0.138 local terms energy: -76.122106 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -9.666 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -112.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.731831 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -28.877 Base-Backbone interact. energy: 0.727 local terms energy: -70.138288 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -394.649753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.649753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649753 (E_RNA) where: Base-Base interactions energy: -266.777 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.134 local terms energy: -127.738694 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.885 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -383.063481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.063481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063481 (E_RNA) where: Base-Base interactions energy: -264.191 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.010 local terms energy: -118.863236 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -34.444 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -317.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.306943 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -88.425 Base-Backbone interact. energy: -0.139 local terms energy: -126.461221 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -320.377950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.377950 (E_RNA) where: Base-Base interactions energy: -210.377 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.303 local terms energy: -109.697318 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -28.270 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -314.230516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.230516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230516 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -79.204 Base-Backbone interact. energy: -1.174 local terms energy: -96.965003 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -215.789731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.789731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.789731 (E_RNA) where: Base-Base interactions energy: -119.438 where: short stacking energy: -66.882 Base-Backbone interact. energy: -1.221 local terms energy: -95.131547 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -154.044557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.044557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.044557 (E_RNA) where: Base-Base interactions energy: -61.265 where: short stacking energy: -57.685 Base-Backbone interact. energy: -0.137 local terms energy: -92.642734 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -127.410677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.410677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.410677 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -28.416 Base-Backbone interact. energy: -1.850 local terms energy: -80.215994 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -113.900108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.900108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.900108 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -34.601 Base-Backbone interact. energy: 1.582 local terms energy: -73.796441 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -110.315832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.315832 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.385 local terms energy: -65.648685 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -398.627522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.627522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.627522 (E_RNA) where: Base-Base interactions energy: -283.939 where: short stacking energy: -128.403 Base-Backbone interact. energy: -1.562 local terms energy: -113.126907 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -20.048 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -385.599301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599301 (E_RNA) where: Base-Base interactions energy: -264.361 where: short stacking energy: -121.304 Base-Backbone interact. energy: -0.222 local terms energy: -121.016071 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -335.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.140391 (E_RNA) where: Base-Base interactions energy: -212.713 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.978 local terms energy: -121.448925 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -301.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.585946 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -88.166 Base-Backbone interact. energy: -0.010 local terms energy: -97.829313 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -283.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778189 (E_RNA) where: Base-Base interactions energy: -196.132 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.510 local terms energy: -87.136827 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -260.336438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.336438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.336438 (E_RNA) where: Base-Base interactions energy: -162.422 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.157 local terms energy: -97.757247 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -130.359553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.359553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.359553 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -49.711 Base-Backbone interact. energy: 0.187 local terms energy: -74.150292 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -119.263874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.263874 (E_RNA) where: Base-Base interactions energy: -39.027 where: short stacking energy: -39.027 Base-Backbone interact. energy: -1.049 local terms energy: -79.187570 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -111.267603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.267603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.267603 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -38.538 Base-Backbone interact. energy: -0.777 local terms energy: -64.264853 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -103.231523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.231523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.231523 (E_RNA) where: Base-Base interactions energy: -44.263 where: short stacking energy: -36.886 Base-Backbone interact. energy: 0.762 local terms energy: -59.730008 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.950046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.950046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.950046 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.360 local terms energy: -129.120702 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -383.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314155 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.213 local terms energy: -125.926124 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -39.508 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -347.191485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.191485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.191485 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -95.609 Base-Backbone interact. energy: -0.003 local terms energy: -117.061966 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -277.902285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.902285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.902285 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.463 local terms energy: -96.018759 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -292.240457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240457 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -72.612 Base-Backbone interact. energy: 0.247 local terms energy: -99.239921 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -273.138608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.138608 (E_RNA) where: Base-Base interactions energy: -165.538 where: short stacking energy: -86.742 Base-Backbone interact. energy: -0.097 local terms energy: -107.503379 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -134.544992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.544992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.544992 (E_RNA) where: Base-Base interactions energy: -44.409 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.016 local terms energy: -90.120272 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -130.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.189521 (E_RNA) where: Base-Base interactions energy: -49.567 where: short stacking energy: -45.910 Base-Backbone interact. energy: 0.014 local terms energy: -80.636492 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -106.324024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.324024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.324024 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.230 local terms energy: -65.588353 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -113.676667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.676667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.676667 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -38.606 Base-Backbone interact. energy: 1.014 local terms energy: -70.989436 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.108005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.108005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.108005 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -113.922 Base-Backbone interact. energy: -0.458 local terms energy: -118.428944 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -391.973461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.973461 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -122.758 Base-Backbone interact. energy: -0.112 local terms energy: -123.025955 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -39.219 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -298.811908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.811908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.811908 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.163 local terms energy: -109.037923 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -20.956 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -340.283173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.283173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283173 (E_RNA) where: Base-Base interactions energy: -235.402 where: short stacking energy: -100.546 Base-Backbone interact. energy: -0.166 local terms energy: -104.714952 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -299.678557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.678557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.678557 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.366 local terms energy: -89.067556 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -19.122 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -258.161201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.161201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.161201 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -82.703 Base-Backbone interact. energy: -0.394 local terms energy: -100.072669 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -20.822 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -131.663619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.663619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.663619 (E_RNA) where: Base-Base interactions energy: -43.080 where: short stacking energy: -42.106 Base-Backbone interact. energy: -1.194 local terms energy: -87.389918 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -134.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.401241 (E_RNA) where: Base-Base interactions energy: -53.771 where: short stacking energy: -32.805 Base-Backbone interact. energy: 0.023 local terms energy: -80.652998 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -106.841934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.841934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.841934 (E_RNA) where: Base-Base interactions energy: -39.331 where: short stacking energy: -39.331 Base-Backbone interact. energy: 1.607 local terms energy: -69.117315 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -113.685837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.685837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.685837 (E_RNA) where: Base-Base interactions energy: -45.622 where: short stacking energy: -43.436 Base-Backbone interact. energy: -0.071 local terms energy: -67.993047 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -401.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.778915 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.003 local terms energy: -136.590778 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -378.985869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985869 (E_RNA) where: Base-Base interactions energy: -255.073 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.856 local terms energy: -123.057505 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -287.346295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.346295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.346295 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.590 local terms energy: -103.649605 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -323.833067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.833067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.833067 (E_RNA) where: Base-Base interactions energy: -214.994 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.148 local terms energy: -108.690665 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -295.543978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.543978 (E_RNA) where: Base-Base interactions energy: -200.208 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.475 local terms energy: -94.860931 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -239.612654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.612654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.612654 (E_RNA) where: Base-Base interactions energy: -147.440 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.090 local terms energy: -92.082582 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -18.783 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -131.804039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.804039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.804039 (E_RNA) where: Base-Base interactions energy: -50.178 where: short stacking energy: -40.379 Base-Backbone interact. energy: 0.026 local terms energy: -81.651477 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -115.591102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.591102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.591102 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -46.232 Base-Backbone interact. energy: -0.232 local terms energy: -69.127560 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -129.534549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.534549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.534549 (E_RNA) where: Base-Base interactions energy: -53.582 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.347 local terms energy: -75.605525 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -16.259 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -121.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.071716 (E_RNA) where: Base-Base interactions energy: -58.480 where: short stacking energy: -27.969 Base-Backbone interact. energy: -0.443 local terms energy: -62.148805 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -400.305814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.305814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.305814 (E_RNA) where: Base-Base interactions energy: -269.460 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.594 local terms energy: -130.252222 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -384.596697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596697 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.003 local terms energy: -123.709601 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -345.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.008450 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.588 local terms energy: -109.788515 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -281.467819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.467819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.467819 (E_RNA) where: Base-Base interactions energy: -182.519 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.358 local terms energy: -98.591669 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -296.627933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.627933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.627933 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -74.538 Base-Backbone interact. energy: 1.308 local terms energy: -105.078267 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -18.331 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -226.782748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.782748 (E_RNA) where: Base-Base interactions energy: -136.402 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.937 local terms energy: -89.444118 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -143.543556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.543556 (E_RNA) where: Base-Base interactions energy: -58.800 where: short stacking energy: -58.800 Base-Backbone interact. energy: -0.021 local terms energy: -84.722562 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -118.064432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.064432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.064432 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -38.062 Base-Backbone interact. energy: -0.238 local terms energy: -59.657957 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -123.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733532 (E_RNA) where: Base-Base interactions energy: -57.612 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.763 local terms energy: -65.358804 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.129 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -125.927715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.927715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.927715 (E_RNA) where: Base-Base interactions energy: -48.796 where: short stacking energy: -48.417 Base-Backbone interact. energy: -0.815 local terms energy: -76.316923 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -13.620 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -394.765723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.765723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.765723 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.852 local terms energy: -132.119986 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -363.413938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.413938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413938 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.011 local terms energy: -115.233615 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -380.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.801691 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.007 local terms energy: -120.324272 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -289.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.598232 (E_RNA) where: Base-Base interactions energy: -190.192 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.286 local terms energy: -99.120270 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -276.149714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149714 (E_RNA) where: Base-Base interactions energy: -181.435 where: short stacking energy: -88.219 Base-Backbone interact. energy: 4.486 local terms energy: -99.200671 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.843 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -233.270496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.270496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.270496 (E_RNA) where: Base-Base interactions energy: -145.791 where: short stacking energy: -69.652 Base-Backbone interact. energy: -1.195 local terms energy: -86.284538 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -131.983330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.983330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.983330 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.182 local terms energy: -78.296556 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -122.839993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.839993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.839993 (E_RNA) where: Base-Base interactions energy: -45.381 where: short stacking energy: -41.207 Base-Backbone interact. energy: -0.127 local terms energy: -77.331873 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -2.454 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -114.543145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.543145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.543145 (E_RNA) where: Base-Base interactions energy: -49.324 where: short stacking energy: -48.407 Base-Backbone interact. energy: -1.684 local terms energy: -63.534905 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -124.511701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.511701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.511701 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.080 local terms energy: -74.899183 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -393.426655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.426655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.426655 (E_RNA) where: Base-Base interactions energy: -271.089 where: short stacking energy: -119.999 Base-Backbone interact. energy: 0.421 local terms energy: -122.759065 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -347.328617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.328617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.328617 (E_RNA) where: Base-Base interactions energy: -237.006 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.431 local terms energy: -109.891797 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -375.595719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595719 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.051 local terms energy: -119.727319 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -300.232382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.232382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.232382 (E_RNA) where: Base-Base interactions energy: -198.642 where: short stacking energy: -78.837 Base-Backbone interact. energy: 0.329 local terms energy: -101.919100 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -16.694 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -279.094287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.094287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.094287 (E_RNA) where: Base-Base interactions energy: -186.233 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.224 local terms energy: -92.636976 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -11.721 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -257.503975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.503975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.503975 (E_RNA) where: Base-Base interactions energy: -165.762 where: short stacking energy: -66.099 Base-Backbone interact. energy: -0.316 local terms energy: -91.425373 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -16.423 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: 124 Temperature: 1.200000 Total energy: -127.027616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.027616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.027616 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -42.984 Base-Backbone interact. energy: -0.508 local terms energy: -78.542741 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -129.829024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.829024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.829024 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.245 local terms energy: -82.620084 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -116.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.441194 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -40.595 Base-Backbone interact. energy: -1.053 local terms energy: -69.158368 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 1.180 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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -111.794489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.794489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.794489 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -36.139 Base-Backbone interact. energy: 0.255 local terms energy: -72.757544 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -403.687850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.687850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.687850 (E_RNA) where: Base-Base interactions energy: -274.566 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.001 local terms energy: -129.121090 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -380.926153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.926153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.926153 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.022 local terms energy: -124.859934 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -343.986392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986392 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.102 local terms energy: -109.337561 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -293.746959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.746959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.746959 (E_RNA) where: Base-Base interactions energy: -192.810 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.320 local terms energy: -100.616902 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -20.528 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -278.488028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.488028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.488028 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.458 local terms energy: -91.843819 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -264.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.425390 (E_RNA) where: Base-Base interactions energy: -171.569 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.477 local terms energy: -92.379722 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -136.337006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.337006 (E_RNA) where: Base-Base interactions energy: -63.641 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.128 local terms energy: -72.568237 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -121.280370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.280370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.280370 (E_RNA) where: Base-Base interactions energy: -48.761 where: short stacking energy: -42.179 Base-Backbone interact. energy: -0.441 local terms energy: -72.078298 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -114.671273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.671273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.671273 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -19.871 Base-Backbone interact. energy: -0.095 local terms energy: -65.054388 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -3.341 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -112.783194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.783194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.783194 (E_RNA) where: Base-Base interactions energy: -62.067 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.366 local terms energy: -50.350771 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -5.968 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -401.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.641803 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -121.627 Base-Backbone interact. energy: 0.891 local terms energy: -129.655186 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -381.167728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167728 (E_RNA) where: Base-Base interactions energy: -253.797 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.110 local terms energy: -127.260787 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.449 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -338.068579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.068579 (E_RNA) where: Base-Base interactions energy: -219.004 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.798 local terms energy: -118.267081 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -29.363 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: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -305.396424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.396424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.396424 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.251 local terms energy: -106.404718 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -255.885971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.885971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.885971 (E_RNA) where: Base-Base interactions energy: -168.042 where: short stacking energy: -74.095 Base-Backbone interact. energy: -1.057 local terms energy: -86.786937 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -17.136 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -250.275881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.275881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.275881 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.012 local terms energy: -97.891029 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -17.640 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -130.032801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.032801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.032801 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.115 local terms energy: -84.176651 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -11.527 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -133.250089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.250089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.250089 (E_RNA) where: Base-Base interactions energy: -56.489 where: short stacking energy: -48.302 Base-Backbone interact. energy: 1.654 local terms energy: -78.415717 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -104.982386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.982386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.982386 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -33.102 Base-Backbone interact. energy: 0.329 local terms energy: -68.613484 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: 1.807 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -109.240155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.240155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.240155 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -30.382 Base-Backbone interact. energy: 0.032 local terms energy: -67.730669 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -391.464693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.464693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.464693 (E_RNA) where: Base-Base interactions energy: -270.616 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.640 local terms energy: -120.209309 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.613 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -376.643053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643053 (E_RNA) where: Base-Base interactions energy: -262.219 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.453 local terms energy: -113.971242 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -35.965 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -325.924568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.924568 (E_RNA) where: Base-Base interactions energy: -212.653 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.580 local terms energy: -112.691793 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -320.417517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.417517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.417517 (E_RNA) where: Base-Base interactions energy: -217.845 where: short stacking energy: -94.948 Base-Backbone interact. energy: -1.901 local terms energy: -100.671916 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -13.652 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -257.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.598364 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.163 local terms energy: -93.411327 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -254.626635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.626635 (E_RNA) where: Base-Base interactions energy: -146.353 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.096 local terms energy: -108.178111 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -18.106 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -213.000345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000345 (E_RNA) where: Base-Base interactions energy: -121.135 where: short stacking energy: -53.951 Base-Backbone interact. energy: 0.118 local terms energy: -91.983608 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -136.717305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.717305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.717305 (E_RNA) where: Base-Base interactions energy: -80.498 where: short stacking energy: -39.999 Base-Backbone interact. energy: 0.137 local terms energy: -56.356376 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -118.583398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.583398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.583398 (E_RNA) where: Base-Base interactions energy: -39.121 where: short stacking energy: -39.121 Base-Backbone interact. energy: -0.279 local terms energy: -79.183059 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.896 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -110.086827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086827 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.289 local terms energy: -70.887810 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 0.765 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -396.858666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858666 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.453 local terms energy: -131.928598 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.560 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -377.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.958234 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -110.845 Base-Backbone interact. energy: -0.009 local terms energy: -112.910078 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -332.267959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.267959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.267959 (E_RNA) where: Base-Base interactions energy: -220.692 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.430 local terms energy: -111.145661 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -28.563 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -334.398172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398172 (E_RNA) where: Base-Base interactions energy: -232.915 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.739 local terms energy: -100.743878 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -285.633171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633171 (E_RNA) where: Base-Base interactions energy: -177.542 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.020 local terms energy: -108.071348 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.451 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -260.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.378373 (E_RNA) where: Base-Base interactions energy: -172.197 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.052 local terms energy: -88.130178 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -25.744 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: 128 Temperature: 1.200000 Total energy: -186.955604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.955604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.955604 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.341 local terms energy: -84.743460 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -143.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963110 (E_RNA) where: Base-Base interactions energy: -79.270 where: short stacking energy: -34.581 Base-Backbone interact. energy: 1.214 local terms energy: -65.907214 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: 0.222 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: 128 Temperature: 1.300000 Total energy: -118.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.976069 (E_RNA) where: Base-Base interactions energy: -52.869 where: short stacking energy: -33.378 Base-Backbone interact. energy: 0.096 local terms energy: -66.202885 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -103.856340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.856340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.856340 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -34.393 Base-Backbone interact. energy: -0.414 local terms energy: -69.048910 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -16.112 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -382.204025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.204025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.204025 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.813 local terms energy: -127.281390 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -34.720 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -382.981646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.981646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.981646 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.003 local terms energy: -123.045079 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.762 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: 129 Temperature: 1.000000 Total energy: -321.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.589288 (E_RNA) where: Base-Base interactions energy: -214.652 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.261 local terms energy: -106.676137 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -320.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.620396 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.074 local terms energy: -105.341509 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -287.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.733347 (E_RNA) where: Base-Base interactions energy: -182.032 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.181 local terms energy: -105.520737 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -29.343 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -269.486032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.486032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.486032 (E_RNA) where: Base-Base interactions energy: -166.852 where: short stacking energy: -89.580 Base-Backbone interact. energy: -0.113 local terms energy: -102.520728 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -197.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.343032 (E_RNA) where: Base-Base interactions energy: -111.098 where: short stacking energy: -54.311 Base-Backbone interact. energy: -2.110 local terms energy: -84.134898 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -11.114 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -120.385391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385391 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.217 local terms energy: -76.056227 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -9.444 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -103.480737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480737 (E_RNA) where: Base-Base interactions energy: -49.860 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.029 local terms energy: -53.591773 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -106.547977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.547977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.547977 (E_RNA) where: Base-Base interactions energy: -33.813 where: short stacking energy: -32.590 Base-Backbone interact. energy: -0.880 local terms energy: -71.854989 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -385.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859231 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.475 local terms energy: -121.561478 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -387.458667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.458667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.458667 (E_RNA) where: Base-Base interactions energy: -264.676 where: short stacking energy: -113.802 Base-Backbone interact. energy: 0.089 local terms energy: -122.871226 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -313.899729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.899729 (E_RNA) where: Base-Base interactions energy: -208.699 where: short stacking energy: -92.221 Base-Backbone interact. energy: -0.396 local terms energy: -104.805275 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -312.552552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.552552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.552552 (E_RNA) where: Base-Base interactions energy: -208.186 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.236 local terms energy: -104.131074 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -26.562 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -287.811224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.811224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.811224 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.087 local terms energy: -98.286857 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -252.012190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.012190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.012190 (E_RNA) where: Base-Base interactions energy: -165.572 where: short stacking energy: -79.238 Base-Backbone interact. energy: -0.192 local terms energy: -86.248214 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -16.893 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: 130 Temperature: 1.200000 Total energy: -205.180361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.180361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.180361 (E_RNA) where: Base-Base interactions energy: -126.412 where: short stacking energy: -67.929 Base-Backbone interact. energy: -1.297 local terms energy: -77.471561 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -14.649 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -123.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.890142 (E_RNA) where: Base-Base interactions energy: -58.237 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.216 local terms energy: -65.436384 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -111.238978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.238978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.238978 (E_RNA) where: Base-Base interactions energy: -53.189 where: short stacking energy: -46.989 Base-Backbone interact. energy: 0.008 local terms energy: -58.057728 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -119.157679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.157679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.157679 (E_RNA) where: Base-Base interactions energy: -34.052 where: short stacking energy: -34.052 Base-Backbone interact. energy: -0.086 local terms energy: -85.020135 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -391.033334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.033334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.033334 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -125.203 Base-Backbone interact. energy: -0.347 local terms energy: -117.826459 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -377.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424473 (E_RNA) where: Base-Base interactions energy: -253.110 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.333 local terms energy: -123.981643 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -317.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.588716 (E_RNA) where: Base-Base interactions energy: -206.082 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.606 local terms energy: -110.900411 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -23.434 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -322.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.777952 (E_RNA) where: Base-Base interactions energy: -223.681 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.035 local terms energy: -99.062265 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -285.967226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.967226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.967226 (E_RNA) where: Base-Base interactions energy: -196.848 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.620 local terms energy: -88.499295 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -10.475 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -250.584239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.584239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.584239 (E_RNA) where: Base-Base interactions energy: -160.450 where: short stacking energy: -68.522 Base-Backbone interact. energy: -1.023 local terms energy: -89.110946 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -231.577077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.577077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.577077 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.149 local terms energy: -89.111089 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -13.426 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -109.495292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.495292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.495292 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -34.265 Base-Backbone interact. energy: -0.676 local terms energy: -70.521329 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -104.968141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.968141 (E_RNA) where: Base-Base interactions energy: -32.425 where: short stacking energy: -32.425 Base-Backbone interact. energy: -0.103 local terms energy: -72.440590 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -101.334071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.334071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.334071 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -29.331 Base-Backbone interact. energy: -0.318 local terms energy: -63.987049 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -8.670 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -389.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825412 (E_RNA) where: Base-Base interactions energy: -266.028 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.594 local terms energy: -123.204052 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -378.485647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.485647 (E_RNA) where: Base-Base interactions energy: -251.517 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.754 local terms energy: -126.214349 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.528 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -325.887303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.887303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.887303 (E_RNA) where: Base-Base interactions energy: -214.227 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.098 local terms energy: -111.562934 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -303.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565303 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -89.973 Base-Backbone interact. energy: 1.185 local terms energy: -97.976010 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -269.595619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.595619 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.863 local terms energy: -94.993740 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -280.829622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.829622 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.564 local terms energy: -97.432753 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -193.255298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255298 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.701 local terms energy: -89.360660 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -14.533 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -115.305620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.305620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.305620 (E_RNA) where: Base-Base interactions energy: -39.769 where: short stacking energy: -34.258 Base-Backbone interact. energy: -0.348 local terms energy: -75.188016 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -136.103035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.103035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.103035 (E_RNA) where: Base-Base interactions energy: -63.008 where: short stacking energy: -42.172 Base-Backbone interact. energy: -0.230 local terms energy: -72.865686 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -1.868 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -105.249315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.249315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.249315 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -33.253 Base-Backbone interact. energy: -0.102 local terms energy: -71.683661 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -10.557 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: 133 Temperature: 0.900000 Total energy: -386.287120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.287120 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.102 local terms energy: -128.067946 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -393.425562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.425562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.425562 (E_RNA) where: Base-Base interactions energy: -271.540 where: short stacking energy: -125.701 Base-Backbone interact. energy: -0.120 local terms energy: -121.765228 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -18.093 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -335.786389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.786389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.786389 (E_RNA) where: Base-Base interactions energy: -228.742 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.068 local terms energy: -106.976757 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -308.513348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.513348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.513348 (E_RNA) where: Base-Base interactions energy: -219.979 where: short stacking energy: -80.057 Base-Backbone interact. energy: 0.481 local terms energy: -89.014978 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -303.904521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.904521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.904521 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -84.537 Base-Backbone interact. energy: -0.820 local terms energy: -101.793688 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -261.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.618456 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.808 local terms energy: -94.076446 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -217.805402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.805402 (E_RNA) where: Base-Base interactions energy: -121.320 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.153 local terms energy: -96.332235 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -115.817014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.817014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.817014 (E_RNA) where: Base-Base interactions energy: -39.539 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.669 local terms energy: -75.608440 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -7.849 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -124.973736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.973736 (E_RNA) where: Base-Base interactions energy: -49.906 where: short stacking energy: -44.550 Base-Backbone interact. energy: -0.050 local terms energy: -75.017709 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: 2.336 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -110.419205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.419205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419205 (E_RNA) where: Base-Base interactions energy: -40.786 where: short stacking energy: -40.786 Base-Backbone interact. energy: -0.134 local terms energy: -69.498921 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -380.494935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.494935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.494935 (E_RNA) where: Base-Base interactions energy: -263.676 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.685 local terms energy: -116.133487 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.980 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -383.932807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.932807 (E_RNA) where: Base-Base interactions energy: -256.862 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.028 local terms energy: -127.043369 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.528 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -340.325406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.325406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.325406 (E_RNA) where: Base-Base interactions energy: -230.053 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.046 local terms energy: -110.226420 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -316.886400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.886400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.886400 (E_RNA) where: Base-Base interactions energy: -216.562 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.546 local terms energy: -99.778696 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -282.071211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.071211 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -83.837 Base-Backbone interact. energy: -1.838 local terms energy: -105.529120 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -291.507678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.507678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.507678 (E_RNA) where: Base-Base interactions energy: -198.347 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.069 local terms energy: -93.091249 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -159.005535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.005535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.005535 (E_RNA) where: Base-Base interactions energy: -79.786 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.691 local terms energy: -78.528708 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -202.454851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.454851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454851 (E_RNA) where: Base-Base interactions energy: -107.984 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.890 local terms energy: -93.580621 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -18.248 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -118.411069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.411069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.411069 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.289 local terms energy: -69.459974 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -112.044932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044932 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -27.730 Base-Backbone interact. energy: 0.632 local terms energy: -67.420468 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -386.330898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.330898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330898 (E_RNA) where: Base-Base interactions energy: -269.181 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.467 local terms energy: -116.683763 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -387.481709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481709 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.287 local terms energy: -123.822371 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -349.697140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.697140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.697140 (E_RNA) where: Base-Base interactions energy: -237.367 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.167 local terms energy: -112.162997 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -31.874 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -313.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.289278 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -85.592 Base-Backbone interact. energy: -1.934 local terms energy: -102.536592 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -293.348510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.348510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.348510 (E_RNA) where: Base-Base interactions energy: -187.675 where: short stacking energy: -96.407 Base-Backbone interact. energy: -1.646 local terms energy: -104.027662 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -26.060 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -294.558912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.558912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.558912 (E_RNA) where: Base-Base interactions energy: -196.408 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.718 local terms energy: -97.432953 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -20.155 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -133.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.372402 (E_RNA) where: Base-Base interactions energy: -63.552 where: short stacking energy: -31.891 Base-Backbone interact. energy: -1.201 local terms energy: -68.619651 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: 3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -193.016276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.016276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.016276 (E_RNA) where: Base-Base interactions energy: -108.656 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.238 local terms energy: -84.123002 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -119.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.860478 (E_RNA) where: Base-Base interactions energy: -41.591 where: short stacking energy: -39.743 Base-Backbone interact. energy: -0.154 local terms energy: -78.115570 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -9.718 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -109.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.030843 (E_RNA) where: Base-Base interactions energy: -34.961 where: short stacking energy: -26.284 Base-Backbone interact. energy: -0.221 local terms energy: -73.849156 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -391.762944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.762944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.762944 (E_RNA) where: Base-Base interactions energy: -260.476 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.550 local terms energy: -130.737496 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -375.077882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077882 (E_RNA) where: Base-Base interactions energy: -251.974 where: short stacking energy: -108.216 Base-Backbone interact. energy: -0.587 local terms energy: -122.516928 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -329.051499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.051499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.051499 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.079 local terms energy: -113.970039 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -302.186210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.186210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.186210 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.224 local terms energy: -99.431356 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -295.634343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.634343 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -81.580 Base-Backbone interact. energy: -1.227 local terms energy: -94.297878 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -287.105295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.105295 (E_RNA) where: Base-Base interactions energy: -177.626 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.730 local terms energy: -108.749103 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -137.915684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.915684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.915684 (E_RNA) where: Base-Base interactions energy: -62.361 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.273 local terms energy: -75.280994 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -159.978157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.978157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.978157 (E_RNA) where: Base-Base interactions energy: -95.205 where: short stacking energy: -39.783 Base-Backbone interact. energy: -0.593 local terms energy: -64.180588 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -118.032019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.032019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.032019 (E_RNA) where: Base-Base interactions energy: -48.388 where: short stacking energy: -39.512 Base-Backbone interact. energy: -0.184 local terms energy: -69.460425 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -99.735453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.735453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.735453 (E_RNA) where: Base-Base interactions energy: -38.444 where: short stacking energy: -23.700 Base-Backbone interact. energy: -0.279 local terms energy: -61.012925 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -3.548 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -392.291519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.291519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291519 (E_RNA) where: Base-Base interactions energy: -261.417 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.440 local terms energy: -129.434598 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -37.676 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -392.050147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.050147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.050147 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.526 local terms energy: -127.632597 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -354.314536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.314536 (E_RNA) where: Base-Base interactions energy: -233.339 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.672 local terms energy: -120.303210 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.055 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -309.521778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.521778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.521778 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.925 local terms energy: -101.313382 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -293.746187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.746187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.746187 (E_RNA) where: Base-Base interactions energy: -200.839 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.907 local terms energy: -92.000169 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -293.037240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.037240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037240 (E_RNA) where: Base-Base interactions energy: -179.881 where: short stacking energy: -93.058 Base-Backbone interact. energy: -1.444 local terms energy: -111.712352 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -135.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.349162 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.135 local terms energy: -85.387960 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -202.574343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.574343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.574343 (E_RNA) where: Base-Base interactions energy: -124.431 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.062 local terms energy: -78.082011 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -104.147356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.147356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.147356 (E_RNA) where: Base-Base interactions energy: -34.934 where: short stacking energy: -31.893 Base-Backbone interact. energy: 1.122 local terms energy: -70.335375 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -115.525264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.525264 (E_RNA) where: Base-Base interactions energy: -44.955 where: short stacking energy: -39.718 Base-Backbone interact. energy: 2.768 local terms energy: -73.338363 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -395.827782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.827782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.827782 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.660 local terms energy: -122.069133 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -387.786535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.786535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.786535 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -114.466 Base-Backbone interact. energy: -1.597 local terms energy: -121.092396 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.202 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: 138 Temperature: 1.000000 Total energy: -339.698193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.698193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698193 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.502 local terms energy: -104.615130 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -329.646158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.646158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.646158 (E_RNA) where: Base-Base interactions energy: -226.183 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.079 local terms energy: -103.384741 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -13.675 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -306.115856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.115856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115856 (E_RNA) where: Base-Base interactions energy: -206.067 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.033 local terms energy: -100.015562 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -224.137389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.137389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.137389 (E_RNA) where: Base-Base interactions energy: -136.206 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.705 local terms energy: -87.226589 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -16.969 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -223.010053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.010053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.010053 (E_RNA) where: Base-Base interactions energy: -124.023 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.941 local terms energy: -98.045714 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -16.392 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -119.735337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.735337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.735337 (E_RNA) where: Base-Base interactions energy: -48.546 where: short stacking energy: -44.541 Base-Backbone interact. energy: -0.292 local terms energy: -70.896998 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -110.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.663822 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.749 local terms energy: -65.040434 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -108.635423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.635423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.635423 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.199 local terms energy: -61.594261 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -406.129734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.129734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.129734 (E_RNA) where: Base-Base interactions energy: -267.289 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.555 local terms energy: -138.285653 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.795 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -394.840775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.840775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.840775 (E_RNA) where: Base-Base interactions energy: -269.027 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.324 local terms energy: -125.490286 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -341.500789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.500789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.500789 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.525 local terms energy: -110.219260 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -311.929390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.929390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.929390 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.541 local terms energy: -107.430265 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -12.675 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -320.320943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.320943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.320943 (E_RNA) where: Base-Base interactions energy: -208.786 where: short stacking energy: -82.340 Base-Backbone interact. energy: -0.650 local terms energy: -110.885389 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -257.761339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761339 (E_RNA) where: Base-Base interactions energy: -154.402 where: short stacking energy: -60.152 Base-Backbone interact. energy: -1.491 local terms energy: -101.867644 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -21.607 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -215.262752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.262752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.262752 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -64.014 Base-Backbone interact. energy: 2.099 local terms energy: -87.891383 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -125.311827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.311827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.311827 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -38.927 Base-Backbone interact. energy: 1.188 local terms energy: -70.936894 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -117.185190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.185190 (E_RNA) where: Base-Base interactions energy: -44.028 where: short stacking energy: -41.643 Base-Backbone interact. energy: -0.414 local terms energy: -72.742728 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -105.312126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.312126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.312126 (E_RNA) where: Base-Base interactions energy: -36.026 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.536 local terms energy: -68.750934 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -393.331944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.331944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.331944 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.051 local terms energy: -125.951084 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.616 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -391.823773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.823773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823773 (E_RNA) where: Base-Base interactions energy: -263.419 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.223 local terms energy: -128.182150 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.484 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -308.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882411 (E_RNA) where: Base-Base interactions energy: -189.299 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.691 local terms energy: -118.892208 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -28.906 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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -312.809351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.809351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.809351 (E_RNA) where: Base-Base interactions energy: -198.574 where: short stacking energy: -93.567 Base-Backbone interact. energy: -0.744 local terms energy: -113.491380 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -323.534539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.534539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534539 (E_RNA) where: Base-Base interactions energy: -221.404 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.315 local terms energy: -101.815810 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -27.364 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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -256.108605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.108605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.108605 (E_RNA) where: Base-Base interactions energy: -160.498 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.284 local terms energy: -95.325851 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -18.381 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -245.714269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.714269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714269 (E_RNA) where: Base-Base interactions energy: -136.090 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.463 local terms energy: -109.160748 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -110.325880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.325880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.325880 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.330 local terms energy: -71.490980 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -137.140815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.140815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.140815 (E_RNA) where: Base-Base interactions energy: -81.607 where: short stacking energy: -36.322 Base-Backbone interact. energy: -1.797 local terms energy: -53.736901 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -106.057862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.057862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.057862 (E_RNA) where: Base-Base interactions energy: -25.985 where: short stacking energy: -24.337 Base-Backbone interact. energy: 0.046 local terms energy: -80.119372 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -395.745562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.745562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745562 (E_RNA) where: Base-Base interactions energy: -275.449 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.641 local terms energy: -119.656040 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.775 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -386.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.685606 (E_RNA) where: Base-Base interactions energy: -266.243 where: short stacking energy: -118.647 Base-Backbone interact. energy: -1.577 local terms energy: -118.865343 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -316.018338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.018338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.018338 (E_RNA) where: Base-Base interactions energy: -198.091 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.301 local terms energy: -117.625902 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -306.474614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.474614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474614 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.155 local terms energy: -106.090569 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -307.913755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.913755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.913755 (E_RNA) where: Base-Base interactions energy: -204.982 where: short stacking energy: -84.852 Base-Backbone interact. energy: 2.291 local terms energy: -105.223500 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -255.903856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.903856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.903856 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.903 local terms energy: -85.770962 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -11.149 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -266.790616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.790616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.790616 (E_RNA) where: Base-Base interactions energy: -174.290 where: short stacking energy: -61.784 Base-Backbone interact. energy: -1.005 local terms energy: -91.495938 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -129.975799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.975799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.975799 (E_RNA) where: Base-Base interactions energy: -72.251 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.173 local terms energy: -57.551842 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -113.343063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.343063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.343063 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -30.904 Base-Backbone interact. energy: -1.068 local terms energy: -71.098719 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -103.859442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.859442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.859442 (E_RNA) where: Base-Base interactions energy: -36.533 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.454 local terms energy: -66.872512 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -390.844981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844981 (E_RNA) where: Base-Base interactions energy: -258.145 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.114 local terms energy: -132.585911 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -21.191 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: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -376.800263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.800263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800263 (E_RNA) where: Base-Base interactions energy: -264.319 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.013 local terms energy: -112.467816 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -299.963618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.963618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963618 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.545 local terms energy: -100.477180 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -299.986913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.986913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.986913 (E_RNA) where: Base-Base interactions energy: -191.316 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.285 local terms energy: -108.385909 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -286.734813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734813 (E_RNA) where: Base-Base interactions energy: -192.323 where: short stacking energy: -81.103 Base-Backbone interact. energy: 1.016 local terms energy: -95.428294 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -15.225 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -265.783019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.783019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.783019 (E_RNA) where: Base-Base interactions energy: -169.951 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.951 local terms energy: -94.880116 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -268.659441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.659441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.659441 (E_RNA) where: Base-Base interactions energy: -160.545 where: short stacking energy: -70.746 Base-Backbone interact. energy: -0.759 local terms energy: -107.355552 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -126.881282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.881282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.881282 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.514 local terms energy: -68.320144 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -6.970 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: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -116.614499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.614499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.614499 (E_RNA) where: Base-Base interactions energy: -49.098 where: short stacking energy: -34.754 Base-Backbone interact. energy: 0.020 local terms energy: -67.536603 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -106.336564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336564 (E_RNA) where: Base-Base interactions energy: -38.334 where: short stacking energy: -31.422 Base-Backbone interact. energy: 0.056 local terms energy: -68.059099 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -383.299604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.299604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299604 (E_RNA) where: Base-Base interactions energy: -264.245 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.032 local terms energy: -119.022924 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -385.450668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450668 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.006 local terms energy: -115.227838 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -315.522646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.522646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.522646 (E_RNA) where: Base-Base interactions energy: -210.462 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.053 local terms energy: -105.007209 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -26.734 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -301.303662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.303662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.303662 (E_RNA) where: Base-Base interactions energy: -194.502 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.157 local terms energy: -106.645175 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -18.466 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -303.621669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.621669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.621669 (E_RNA) where: Base-Base interactions energy: -199.220 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.287 local terms energy: -104.114986 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -236.184965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.184965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.184965 (E_RNA) where: Base-Base interactions energy: -145.625 where: short stacking energy: -65.331 Base-Backbone interact. energy: 0.863 local terms energy: -91.422966 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -258.871449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.871449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.871449 (E_RNA) where: Base-Base interactions energy: -165.642 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.827 local terms energy: -92.402215 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -130.159612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.159612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.159612 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -50.526 Base-Backbone interact. energy: 0.915 local terms energy: -79.169261 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -125.748350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.748350 (E_RNA) where: Base-Base interactions energy: -46.487 where: short stacking energy: -38.687 Base-Backbone interact. energy: 3.096 local terms energy: -82.357646 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -6.642 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -101.387344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.387344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.387344 (E_RNA) where: Base-Base interactions energy: -31.077 where: short stacking energy: -25.888 Base-Backbone interact. energy: 1.489 local terms energy: -71.798826 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -393.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.462164 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.346 local terms energy: -132.352376 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -384.683323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.683323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.683323 (E_RNA) where: Base-Base interactions energy: -255.019 where: short stacking energy: -117.775 Base-Backbone interact. energy: -1.454 local terms energy: -128.210669 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -320.924480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.924480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.924480 (E_RNA) where: Base-Base interactions energy: -218.395 where: short stacking energy: -81.438 Base-Backbone interact. energy: -0.450 local terms energy: -102.079398 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -25.390 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -314.958080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.958080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.958080 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -90.714 Base-Backbone interact. energy: 0.517 local terms energy: -104.111561 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -282.555440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.555440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.555440 (E_RNA) where: Base-Base interactions energy: -177.746 where: short stacking energy: -89.193 Base-Backbone interact. energy: -2.117 local terms energy: -102.691666 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -233.352854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.352854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.352854 (E_RNA) where: Base-Base interactions energy: -132.647 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.905 local terms energy: -99.800293 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -260.673619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.673619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.673619 (E_RNA) where: Base-Base interactions energy: -186.812 where: short stacking energy: -75.602 Base-Backbone interact. energy: -0.911 local terms energy: -72.951029 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -12.299 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -123.073024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.073024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.073024 (E_RNA) where: Base-Base interactions energy: -53.563 where: short stacking energy: -35.516 Base-Backbone interact. energy: -0.637 local terms energy: -68.873227 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: 2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -144.663933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.663933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.663933 (E_RNA) where: Base-Base interactions energy: -79.061 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.265 local terms energy: -65.337601 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -18.309 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -108.457105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.457105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.457105 (E_RNA) where: Base-Base interactions energy: -32.614 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.032 local terms energy: -75.810218 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -20.361 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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -385.655756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.655756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.655756 (E_RNA) where: Base-Base interactions energy: -251.873 where: short stacking energy: -113.914 Base-Backbone interact. energy: 0.792 local terms energy: -134.574720 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -39.002 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -385.821700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.821700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821700 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.015 local terms energy: -130.710574 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -19.726 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -343.782086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.782086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.782086 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -93.478 Base-Backbone interact. energy: 0.258 local terms energy: -108.445694 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.966 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -287.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.940225 (E_RNA) where: Base-Base interactions energy: -180.987 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.026 local terms energy: -106.927154 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -308.805070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.805070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805070 (E_RNA) where: Base-Base interactions energy: -198.176 where: short stacking energy: -82.877 Base-Backbone interact. energy: 0.228 local terms energy: -110.857570 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -280.022510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.022510 (E_RNA) where: Base-Base interactions energy: -188.381 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.285 local terms energy: -91.357473 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -249.454323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.454323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.454323 (E_RNA) where: Base-Base interactions energy: -160.192 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.685 local terms energy: -88.577939 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -16.041 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -128.498125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.498125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.498125 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.671 local terms energy: -63.951588 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -10.244 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -125.214620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.214620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.214620 (E_RNA) where: Base-Base interactions energy: -54.750 where: short stacking energy: -28.372 Base-Backbone interact. energy: -0.063 local terms energy: -70.401942 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -121.498243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.498243 (E_RNA) where: Base-Base interactions energy: -42.837 where: short stacking energy: -42.837 Base-Backbone interact. energy: -0.376 local terms energy: -78.285368 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -12.491 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: 146 Temperature: 0.900000 Total energy: -400.158906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.158906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.158906 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.057 local terms energy: -135.282015 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -389.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.181849 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.436 local terms energy: -129.087472 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -330.457981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.457981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.457981 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -92.889 Base-Backbone interact. energy: -0.164 local terms energy: -108.659899 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -286.442688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.442688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.442688 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -101.322 Base-Backbone interact. energy: -0.339 local terms energy: -106.932072 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -296.600238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.600238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.600238 (E_RNA) where: Base-Base interactions energy: -204.916 where: short stacking energy: -83.422 Base-Backbone interact. energy: -1.178 local terms energy: -90.505495 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -16.520 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -305.777347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.777347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.777347 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -82.527 Base-Backbone interact. energy: 1.009 local terms energy: -88.359978 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -18.068 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -238.541589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.541589 (E_RNA) where: Base-Base interactions energy: -152.680 where: short stacking energy: -62.099 Base-Backbone interact. energy: -0.615 local terms energy: -85.246324 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -165.815611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815611 (E_RNA) where: Base-Base interactions energy: -87.218 where: short stacking energy: -64.651 Base-Backbone interact. energy: 0.591 local terms energy: -79.188620 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -122.843354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.843354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.843354 (E_RNA) where: Base-Base interactions energy: -47.014 where: short stacking energy: -20.933 Base-Backbone interact. energy: -0.284 local terms energy: -75.545432 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.911 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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -105.023220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.023220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.023220 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -31.739 Base-Backbone interact. energy: 1.993 local terms energy: -65.186944 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -383.183216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.183216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.183216 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.319 local terms energy: -123.731718 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -371.122541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.122541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.122541 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.070 local terms energy: -117.198361 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -33.246 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: 147 Temperature: 1.000000 Total energy: -337.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.340998 (E_RNA) where: Base-Base interactions energy: -226.259 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.642 local terms energy: -110.439758 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -276.885487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.885487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.885487 (E_RNA) where: Base-Base interactions energy: -180.879 where: short stacking energy: -81.181 Base-Backbone interact. energy: 0.309 local terms energy: -96.314912 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -304.992096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.992096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992096 (E_RNA) where: Base-Base interactions energy: -217.326 where: short stacking energy: -80.432 Base-Backbone interact. energy: -1.562 local terms energy: -86.104214 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -16.087 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -285.977851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.977851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.977851 (E_RNA) where: Base-Base interactions energy: -188.204 where: short stacking energy: -72.480 Base-Backbone interact. energy: -0.347 local terms energy: -97.426983 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -236.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504633 (E_RNA) where: Base-Base interactions energy: -139.267 where: short stacking energy: -62.577 Base-Backbone interact. energy: 0.695 local terms energy: -97.932658 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -17.134 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -121.040256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.040256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.040256 (E_RNA) where: Base-Base interactions energy: -43.388 where: short stacking energy: -33.736 Base-Backbone interact. energy: -1.394 local terms energy: -76.258143 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -131.204664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.204664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.204664 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -39.890 Base-Backbone interact. energy: -0.370 local terms energy: -71.857193 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -113.425985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.425985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.425985 (E_RNA) where: Base-Base interactions energy: -48.245 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.172 local terms energy: -65.008902 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.694 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -397.797258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.797258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.797258 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.001 local terms energy: -133.488294 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.404 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -380.701700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.701700 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.050 local terms energy: -123.193275 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -330.413021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.413021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.413021 (E_RNA) where: Base-Base interactions energy: -224.254 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.150 local terms energy: -106.009015 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -26.703 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -293.363956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.363956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.363956 (E_RNA) where: Base-Base interactions energy: -183.175 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.507 local terms energy: -109.682061 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -296.980092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.980092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.980092 (E_RNA) where: Base-Base interactions energy: -187.883 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.318 local terms energy: -108.779839 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.688 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: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -283.318946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.318946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.318946 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.374 local terms energy: -90.350345 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -233.314301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.314301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.314301 (E_RNA) where: Base-Base interactions energy: -139.036 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.755 local terms energy: -93.523559 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -21.913 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: 148 Temperature: 1.250000 Total energy: -123.054844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.054844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.054844 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -34.927 Base-Backbone interact. energy: 0.678 local terms energy: -71.996435 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: 1.277 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -121.108547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.108547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.108547 (E_RNA) where: Base-Base interactions energy: -37.087 where: short stacking energy: -34.476 Base-Backbone interact. energy: -1.408 local terms energy: -82.613863 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -11.127 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -108.705174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.705174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.705174 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -37.911 Base-Backbone interact. energy: 2.005 local terms energy: -68.086459 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -397.724416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.724416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.724416 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.124 local terms energy: -126.614007 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.116 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -390.906384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.906384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.906384 (E_RNA) where: Base-Base interactions energy: -265.651 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.046 local terms energy: -125.209424 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.293 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: 149 Temperature: 1.000000 Total energy: -330.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445086 (E_RNA) where: Base-Base interactions energy: -225.610 where: short stacking energy: -92.258 Base-Backbone interact. energy: 1.201 local terms energy: -106.036480 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -28.382 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -298.333263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.333263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.333263 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -85.624 Base-Backbone interact. energy: 0.361 local terms energy: -107.300543 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -12.965 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: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -297.968956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.968956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968956 (E_RNA) where: Base-Base interactions energy: -200.884 where: short stacking energy: -84.455 Base-Backbone interact. energy: -0.503 local terms energy: -96.581430 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -281.843561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.843561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.843561 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.736 local terms energy: -99.114388 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -17.082 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -221.470501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470501 (E_RNA) where: Base-Base interactions energy: -138.323 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.550 local terms energy: -82.597270 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -13.826 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -120.388784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388784 (E_RNA) where: Base-Base interactions energy: -40.403 where: short stacking energy: -38.990 Base-Backbone interact. energy: 0.560 local terms energy: -80.545578 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -114.840835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.840835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.840835 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -42.707 Base-Backbone interact. energy: 0.012 local terms energy: -71.324587 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -120.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.679413 (E_RNA) where: Base-Base interactions energy: -43.941 where: short stacking energy: -41.077 Base-Backbone interact. energy: -0.205 local terms energy: -76.533702 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -4.848 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -397.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085661 (E_RNA) where: Base-Base interactions energy: -262.920 where: short stacking energy: -119.273 Base-Backbone interact. energy: -2.094 local terms energy: -132.071770 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -381.073609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.073609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.073609 (E_RNA) where: Base-Base interactions energy: -263.703 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.577 local terms energy: -116.793723 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -311.954679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.954679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.954679 (E_RNA) where: Base-Base interactions energy: -206.193 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.395 local terms energy: -105.366992 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -332.582937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.582937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.582937 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -92.270 Base-Backbone interact. energy: -0.652 local terms energy: -106.063286 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -295.276010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.276010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.276010 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.942 local terms energy: -97.447536 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -298.969849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.969849 (E_RNA) where: Base-Base interactions energy: -189.081 where: short stacking energy: -83.147 Base-Backbone interact. energy: -0.617 local terms energy: -109.271425 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -213.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.088440 (E_RNA) where: Base-Base interactions energy: -129.592 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.249 local terms energy: -83.247796 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -13.999 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -160.855905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.855905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.855905 (E_RNA) where: Base-Base interactions energy: -83.872 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.293 local terms energy: -76.690608 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -6.906 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -114.667837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667837 (E_RNA) where: Base-Base interactions energy: -47.041 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.296 local terms energy: -67.330862 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: 1.051 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -107.391516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.391516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.391516 (E_RNA) where: Base-Base interactions energy: -40.786 where: short stacking energy: -32.730 Base-Backbone interact. energy: -0.226 local terms energy: -66.378704 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -382.013698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.013698 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.001 local terms energy: -126.472185 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -392.579867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.579867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579867 (E_RNA) where: Base-Base interactions energy: -271.635 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.035 local terms energy: -120.910493 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -299.821647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.821647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.821647 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.732 local terms energy: -111.866756 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -351.803804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.803804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.803804 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.013 local terms energy: -115.886572 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -29.905 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -295.314332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.314332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.314332 (E_RNA) where: Base-Base interactions energy: -189.724 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.489 local terms energy: -105.101774 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -21.267 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -296.439572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.439572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.439572 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -86.921 Base-Backbone interact. energy: 0.950 local terms energy: -93.336210 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -201.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.343326 (E_RNA) where: Base-Base interactions energy: -115.904 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.876 local terms energy: -84.563063 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -13.280 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -153.963619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.963619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.963619 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.882 local terms energy: -67.792494 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -120.906725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.906725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.906725 (E_RNA) where: Base-Base interactions energy: -42.450 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.267 local terms energy: -78.189756 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -113.018594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.018594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018594 (E_RNA) where: Base-Base interactions energy: -43.472 where: short stacking energy: -27.147 Base-Backbone interact. energy: 1.192 local terms energy: -70.738989 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -398.085156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.085156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.085156 (E_RNA) where: Base-Base interactions energy: -270.030 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.048 local terms energy: -128.008141 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -389.717470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.717470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717470 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.003 local terms energy: -124.778241 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -17.547 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -349.465375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.465375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465375 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -98.798 Base-Backbone interact. energy: -1.058 local terms energy: -118.410523 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.458 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -299.111677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.111677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.111677 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -90.360 Base-Backbone interact. energy: -1.083 local terms energy: -107.545122 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -319.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098101 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -103.638 Base-Backbone interact. energy: 0.915 local terms energy: -102.331083 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -29.420 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -279.332206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.332206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.332206 (E_RNA) where: Base-Base interactions energy: -178.136 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.470 local terms energy: -100.726517 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -215.285234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.285234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.285234 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -56.035 Base-Backbone interact. energy: 0.176 local terms energy: -87.885475 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -10.012 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: 152 Temperature: 1.250000 Total energy: -197.783115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.783115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.783115 (E_RNA) where: Base-Base interactions energy: -124.244 where: short stacking energy: -49.739 Base-Backbone interact. energy: 1.947 local terms energy: -75.486263 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -103.232207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.232207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.232207 (E_RNA) where: Base-Base interactions energy: -29.790 where: short stacking energy: -25.135 Base-Backbone interact. energy: 1.747 local terms energy: -75.189195 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -107.349834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.349834 (E_RNA) where: Base-Base interactions energy: -44.181 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.565 local terms energy: -62.603176 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -4.491 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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -394.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.631626 (E_RNA) where: Base-Base interactions energy: -266.175 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.001 local terms energy: -128.455546 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.540 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -387.763276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763276 (E_RNA) where: Base-Base interactions energy: -266.507 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.003 local terms energy: -121.253150 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.626 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -346.187646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.187646 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.297 local terms energy: -105.454058 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -297.710450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.710450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.710450 (E_RNA) where: Base-Base interactions energy: -187.949 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.111 local terms energy: -109.650838 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -297.436880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.436880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.436880 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -76.057 Base-Backbone interact. energy: 0.976 local terms energy: -98.756298 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -15.982 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -277.599508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.599508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.599508 (E_RNA) where: Base-Base interactions energy: -191.093 where: short stacking energy: -78.837 Base-Backbone interact. energy: -1.615 local terms energy: -84.891524 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -240.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.105563 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.355 local terms energy: -80.547474 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -16.087 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -217.914627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.914627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.914627 (E_RNA) where: Base-Base interactions energy: -130.727 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.580 local terms energy: -86.607304 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -118.816305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.816305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.816305 (E_RNA) where: Base-Base interactions energy: -50.521 where: short stacking energy: -50.216 Base-Backbone interact. energy: 2.240 local terms energy: -70.535220 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -128.598489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.598489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.598489 (E_RNA) where: Base-Base interactions energy: -60.202 where: short stacking energy: -53.714 Base-Backbone interact. energy: -0.154 local terms energy: -68.242545 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -1.925 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -396.612598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.612598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.612598 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.003 local terms energy: -133.077885 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -37.336 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -385.205303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.205303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.205303 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.441 local terms energy: -122.257055 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -35.217 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -291.215764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.215764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.215764 (E_RNA) where: Base-Base interactions energy: -187.824 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.175 local terms energy: -103.216507 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -329.228623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228623 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -104.143 Base-Backbone interact. energy: -0.075 local terms energy: -119.317220 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.162 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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -301.521259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.521259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.521259 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.713 local terms energy: -102.287069 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -309.869457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.869457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.869457 (E_RNA) where: Base-Base interactions energy: -214.973 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.232 local terms energy: -94.664906 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -239.359591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.359591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.359591 (E_RNA) where: Base-Base interactions energy: -151.674 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.138 local terms energy: -87.547474 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -19.245 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -217.857638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.857638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.857638 (E_RNA) where: Base-Base interactions energy: -130.717 where: short stacking energy: -62.542 Base-Backbone interact. energy: 2.554 local terms energy: -89.694841 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -14.826 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -120.577388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.577388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.577388 (E_RNA) where: Base-Base interactions energy: -39.276 where: short stacking energy: -34.964 Base-Backbone interact. energy: -0.071 local terms energy: -81.230187 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -5.025 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -99.065424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.065424 (E_RNA) where: Base-Base interactions energy: -35.732 where: short stacking energy: -27.484 Base-Backbone interact. energy: 0.745 local terms energy: -64.078903 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: 3.907 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -388.834986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.834986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.834986 (E_RNA) where: Base-Base interactions energy: -265.043 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.273 local terms energy: -123.518672 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -375.959759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.959759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.959759 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -111.933 Base-Backbone interact. energy: 0.622 local terms energy: -123.367850 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.170 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -284.205725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.205725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.205725 (E_RNA) where: Base-Base interactions energy: -181.335 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.033 local terms energy: -102.837266 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -326.083395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.083395 (E_RNA) where: Base-Base interactions energy: -222.206 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.234 local terms energy: -103.643066 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -301.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.358678 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.872 local terms energy: -99.692740 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -257.148906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.148906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.148906 (E_RNA) where: Base-Base interactions energy: -170.355 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.381 local terms energy: -86.413121 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -273.531328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.531328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.531328 (E_RNA) where: Base-Base interactions energy: -174.637 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.671 local terms energy: -98.223800 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -19.681 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: 155 Temperature: 1.250000 Total energy: -294.573637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.573637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.573637 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -84.296 Base-Backbone interact. energy: -0.674 local terms energy: -106.876311 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -27.017 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.824535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.824535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.824535 (E_RNA) where: Base-Base interactions energy: -57.670 where: short stacking energy: -33.706 Base-Backbone interact. energy: -0.253 local terms energy: -62.901137 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -118.228716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.228716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.228716 (E_RNA) where: Base-Base interactions energy: -60.472 where: short stacking energy: -27.811 Base-Backbone interact. energy: -0.359 local terms energy: -57.397878 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: 1.682 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -380.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681536 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.058 local terms energy: -116.685397 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -387.335659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.335659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.335659 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.001 local terms energy: -126.838457 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -338.532785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.532785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532785 (E_RNA) where: Base-Base interactions energy: -221.803 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.628 local terms energy: -116.102320 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -289.190934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.190934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.190934 (E_RNA) where: Base-Base interactions energy: -189.598 where: short stacking energy: -93.229 Base-Backbone interact. energy: -0.005 local terms energy: -99.588034 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -297.480162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.480162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.480162 (E_RNA) where: Base-Base interactions energy: -206.429 where: short stacking energy: -75.461 Base-Backbone interact. energy: -0.509 local terms energy: -90.542201 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -249.930163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.930163 (E_RNA) where: Base-Base interactions energy: -168.743 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.137 local terms energy: -81.050288 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -336.066097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.066097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066097 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.013 local terms energy: -102.378624 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -29.539 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -264.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.991639 (E_RNA) where: Base-Base interactions energy: -180.520 where: short stacking energy: -71.545 Base-Backbone interact. energy: -0.129 local terms energy: -84.343265 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -109.960810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960810 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -32.206 Base-Backbone interact. energy: 0.818 local terms energy: -72.217764 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -100.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.688929 (E_RNA) where: Base-Base interactions energy: -25.230 where: short stacking energy: -25.230 Base-Backbone interact. energy: -1.019 local terms energy: -74.440727 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -375.465504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.465504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.465504 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -119.864 Base-Backbone interact. energy: 0.194 local terms energy: -113.934405 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -31.751 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: 157 Temperature: 0.950000 Total energy: -371.342831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.342831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342831 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -112.521 Base-Backbone interact. energy: -1.262 local terms energy: -122.119818 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -33.064 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -343.866539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866539 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.004 local terms energy: -118.359425 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -324.442667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442667 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.903 local terms energy: -93.908109 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -275.719085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.719085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.719085 (E_RNA) where: Base-Base interactions energy: -175.685 where: short stacking energy: -78.136 Base-Backbone interact. energy: 1.120 local terms energy: -101.154131 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -358.808459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.808459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.808459 (E_RNA) where: Base-Base interactions energy: -249.025 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.004 local terms energy: -109.779841 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -235.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.714439 (E_RNA) where: Base-Base interactions energy: -144.703 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.320 local terms energy: -90.691354 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -209.894292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.894292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894292 (E_RNA) where: Base-Base interactions energy: -124.895 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.144 local terms energy: -84.854925 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -121.607415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.607415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.607415 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.358 local terms energy: -68.019547 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -117.412925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.412925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.412925 (E_RNA) where: Base-Base interactions energy: -46.317 where: short stacking energy: -33.448 Base-Backbone interact. energy: -0.134 local terms energy: -70.961373 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -5.176 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -393.799231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.799231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.799231 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.006 local terms energy: -125.773657 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -379.787121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.787121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.787121 (E_RNA) where: Base-Base interactions energy: -256.869 where: short stacking energy: -113.509 Base-Backbone interact. energy: -0.015 local terms energy: -122.903450 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -347.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.420525 (E_RNA) where: Base-Base interactions energy: -229.501 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.489 local terms energy: -117.430642 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -328.239467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.239467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.239467 (E_RNA) where: Base-Base interactions energy: -230.176 where: short stacking energy: -84.800 Base-Backbone interact. energy: -0.989 local terms energy: -97.074607 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -369.719654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.719654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.719654 (E_RNA) where: Base-Base interactions energy: -244.457 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.684 local terms energy: -124.579256 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -273.770980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.770980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.770980 (E_RNA) where: Base-Base interactions energy: -173.292 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.121 local terms energy: -100.358317 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -217.517723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.517723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.517723 (E_RNA) where: Base-Base interactions energy: -132.013 where: short stacking energy: -53.359 Base-Backbone interact. energy: -0.098 local terms energy: -85.406530 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -215.930539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.930539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.930539 (E_RNA) where: Base-Base interactions energy: -130.287 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.484 local terms energy: -85.160213 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -14.421 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: 158 Temperature: 1.300000 Total energy: -104.149129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.149129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.149129 (E_RNA) where: Base-Base interactions energy: -41.013 where: short stacking energy: -39.855 Base-Backbone interact. energy: -0.094 local terms energy: -63.042955 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -105.907261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.907261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.907261 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -27.186 Base-Backbone interact. energy: -0.657 local terms energy: -67.026074 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.215 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -395.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.411079 (E_RNA) where: Base-Base interactions energy: -267.615 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.016 local terms energy: -127.779958 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -383.726840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.726840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.726840 (E_RNA) where: Base-Base interactions energy: -261.090 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.009 local terms energy: -122.628051 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -333.099207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099207 (E_RNA) where: Base-Base interactions energy: -229.062 where: short stacking energy: -101.823 Base-Backbone interact. energy: -0.105 local terms energy: -103.932910 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -364.315164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.315164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.315164 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.326 local terms energy: -124.644368 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -322.404226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.404226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.404226 (E_RNA) where: Base-Base interactions energy: -221.783 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.681 local terms energy: -99.939633 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -257.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.533963 (E_RNA) where: Base-Base interactions energy: -163.710 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.296 local terms energy: -93.527723 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -13.334 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -227.340375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.340375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.340375 (E_RNA) where: Base-Base interactions energy: -132.233 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.840 local terms energy: -94.267343 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -15.953 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -266.928930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928930 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.133 local terms energy: -94.230188 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -18.472 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: 159 Temperature: 1.300000 Total energy: -115.626001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.626001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.626001 (E_RNA) where: Base-Base interactions energy: -40.956 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.133 local terms energy: -74.537328 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -114.041537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.041537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.041537 (E_RNA) where: Base-Base interactions energy: -39.883 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.246 local terms energy: -73.912373 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -392.771527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.771527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.771527 (E_RNA) where: Base-Base interactions energy: -263.100 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.616 local terms energy: -129.055082 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -384.322325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322325 (E_RNA) where: Base-Base interactions energy: -258.664 where: short stacking energy: -113.595 Base-Backbone interact. energy: 0.224 local terms energy: -125.882392 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -373.022776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.022776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.022776 (E_RNA) where: Base-Base interactions energy: -252.767 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.001 local terms energy: -120.254430 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -323.594649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.594649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.594649 (E_RNA) where: Base-Base interactions energy: -215.941 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.124 local terms energy: -107.529669 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -280.693427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.693427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.693427 (E_RNA) where: Base-Base interactions energy: -182.146 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.530 local terms energy: -98.017381 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -240.056527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.056527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.056527 (E_RNA) where: Base-Base interactions energy: -150.317 where: short stacking energy: -74.438 Base-Backbone interact. energy: -1.010 local terms energy: -88.729999 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -16.291 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -302.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.379905 (E_RNA) where: Base-Base interactions energy: -211.610 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.617 local terms energy: -90.152407 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -24.426 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -246.682188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.682188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.682188 (E_RNA) where: Base-Base interactions energy: -161.846 where: short stacking energy: -64.930 Base-Backbone interact. energy: 0.015 local terms energy: -84.851891 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -122.302210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.302210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.302210 (E_RNA) where: Base-Base interactions energy: -52.645 where: short stacking energy: -31.517 Base-Backbone interact. energy: -0.446 local terms energy: -69.211351 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -101.362945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.362945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362945 (E_RNA) where: Base-Base interactions energy: -25.354 where: short stacking energy: -9.976 Base-Backbone interact. energy: -1.094 local terms energy: -74.915406 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -383.619512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.619512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.619512 (E_RNA) where: Base-Base interactions energy: -259.802 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.240 local terms energy: -123.577187 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -382.882659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.882659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.882659 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.240 local terms energy: -128.506329 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.364 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -372.837641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.837641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837641 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.749 local terms energy: -115.668797 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -329.851068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.851068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.851068 (E_RNA) where: Base-Base interactions energy: -214.384 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.773 local terms energy: -114.694031 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -269.615871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.615871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.615871 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -62.677 Base-Backbone interact. energy: -1.237 local terms energy: -91.993729 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -307.952096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.952096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.952096 (E_RNA) where: Base-Base interactions energy: -207.735 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.104 local terms energy: -100.112416 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -227.254804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.254804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.254804 (E_RNA) where: Base-Base interactions energy: -131.866 where: short stacking energy: -62.823 Base-Backbone interact. energy: -0.171 local terms energy: -95.217728 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -245.603369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.603369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.603369 (E_RNA) where: Base-Base interactions energy: -171.056 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.621 local terms energy: -73.926709 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -104.171439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.171439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.171439 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.487 local terms energy: -61.001194 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: 3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -108.590026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.590026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.590026 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -30.205 Base-Backbone interact. energy: -0.650 local terms energy: -71.456201 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: 1.885 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -385.107709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.107709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.107709 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.295 local terms energy: -122.799235 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.046 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -388.406270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.406270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.406270 (E_RNA) where: Base-Base interactions energy: -270.922 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.001 local terms energy: -117.483106 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.903 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -383.960017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.960017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.960017 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.307 local terms energy: -123.631932 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -37.658 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -321.326340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.326340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326340 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.473 local terms energy: -103.419682 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -325.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.843958 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.642 local terms energy: -102.374371 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -271.988646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.988646 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.699 local terms energy: -95.816917 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -204.752107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.752107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.752107 (E_RNA) where: Base-Base interactions energy: -113.790 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.180 local terms energy: -90.781821 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -170.601059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.601059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.601059 (E_RNA) where: Base-Base interactions energy: -103.730 where: short stacking energy: -49.362 Base-Backbone interact. energy: -1.580 local terms energy: -65.291670 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -106.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670403 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -32.023 Base-Backbone interact. energy: 1.301 local terms energy: -65.742353 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -108.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.595235 (E_RNA) where: Base-Base interactions energy: -43.241 where: short stacking energy: -24.338 Base-Backbone interact. energy: -0.139 local terms energy: -65.215379 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -388.713301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.713301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713301 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.275 local terms energy: -126.234644 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -35.355 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -386.007215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.007215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007215 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.583 local terms energy: -119.805933 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -379.814631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.814631 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.675 local terms energy: -118.712047 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -345.609048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609048 (E_RNA) where: Base-Base interactions energy: -241.964 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.110 local terms energy: -103.534701 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -312.107173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.107173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.107173 (E_RNA) where: Base-Base interactions energy: -202.632 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.349 local terms energy: -109.126244 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -26.355 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -274.908574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.908574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.908574 (E_RNA) where: Base-Base interactions energy: -180.944 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.994 local terms energy: -92.970475 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -16.290 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -184.852305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.852305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.852305 (E_RNA) where: Base-Base interactions energy: -108.023 where: short stacking energy: -58.278 Base-Backbone interact. energy: -0.192 local terms energy: -76.637186 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -9.424 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -193.187456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.187456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187456 (E_RNA) where: Base-Base interactions energy: -110.420 where: short stacking energy: -58.781 Base-Backbone interact. energy: -0.644 local terms energy: -82.122818 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -10.603 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -113.859268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.859268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.859268 (E_RNA) where: Base-Base interactions energy: -43.595 where: short stacking energy: -32.763 Base-Backbone interact. energy: -0.342 local terms energy: -69.921448 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -130.605903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.605903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.605903 (E_RNA) where: Base-Base interactions energy: -42.057 where: short stacking energy: -37.840 Base-Backbone interact. energy: -0.122 local terms energy: -88.427631 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -385.384650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.384650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384650 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.347 local terms energy: -123.977682 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.248 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -379.835592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.835592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.835592 (E_RNA) where: Base-Base interactions energy: -260.899 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.415 local terms energy: -118.521642 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -377.995661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.995661 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.452 local terms energy: -118.897089 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -336.231817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.231817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.231817 (E_RNA) where: Base-Base interactions energy: -223.583 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.573 local terms energy: -112.076243 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -322.259956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.259956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.259956 (E_RNA) where: Base-Base interactions energy: -205.864 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.124 local terms energy: -116.271776 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -281.143354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.143354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.143354 (E_RNA) where: Base-Base interactions energy: -179.479 where: short stacking energy: -75.362 Base-Backbone interact. energy: -1.467 local terms energy: -100.197346 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -212.353848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.353848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.353848 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.038 local terms energy: -99.317290 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -14.820 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -214.951619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.951619 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -59.048 Base-Backbone interact. energy: 1.344 local terms energy: -82.914235 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -118.585740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.585740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.585740 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -31.716 Base-Backbone interact. energy: -1.033 local terms energy: -62.195380 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -104.680224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.680224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.680224 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -35.285 Base-Backbone interact. energy: -0.221 local terms energy: -65.818793 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -8.410 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -390.169751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.169751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.169751 (E_RNA) where: Base-Base interactions energy: -266.645 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.002 local terms energy: -123.522776 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -400.183419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.183419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.183419 (E_RNA) where: Base-Base interactions energy: -269.686 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.002 local terms energy: -130.495455 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -380.403538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.403538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.403538 (E_RNA) where: Base-Base interactions energy: -254.882 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.160 local terms energy: -125.361200 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -341.495239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.495239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.495239 (E_RNA) where: Base-Base interactions energy: -234.365 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.111 local terms energy: -107.019031 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.290 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -326.954622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.954622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.954622 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.185 local terms energy: -107.718174 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -215.509757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.509757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.509757 (E_RNA) where: Base-Base interactions energy: -123.677 where: short stacking energy: -59.185 Base-Backbone interact. energy: -1.068 local terms energy: -90.764778 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -262.003260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.003260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.003260 (E_RNA) where: Base-Base interactions energy: -172.932 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.425 local terms energy: -88.645463 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -17.471 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -244.535451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.535451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.535451 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -72.640 Base-Backbone interact. energy: 0.494 local terms energy: -87.424172 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -115.565563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.565563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.565563 (E_RNA) where: Base-Base interactions energy: -39.542 where: short stacking energy: -38.521 Base-Backbone interact. energy: 0.409 local terms energy: -76.431983 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -4.617 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -108.534680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.534680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.534680 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.176 local terms energy: -61.999148 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -6.140 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -391.995688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.995688 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -116.802 Base-Backbone interact. energy: -1.063 local terms energy: -127.810692 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -378.988156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.988156 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.143 local terms energy: -121.182167 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -381.136098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.136098 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -111.049 Base-Backbone interact. energy: -1.164 local terms energy: -132.676182 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -331.647218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.647218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.647218 (E_RNA) where: Base-Base interactions energy: -221.235 where: short stacking energy: -87.987 Base-Backbone interact. energy: 0.279 local terms energy: -110.691686 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -307.606070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.606070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.606070 (E_RNA) where: Base-Base interactions energy: -198.281 where: short stacking energy: -80.796 Base-Backbone interact. energy: -0.368 local terms energy: -108.957002 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -24.735 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -210.655198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.655198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.655198 (E_RNA) where: Base-Base interactions energy: -110.557 where: short stacking energy: -67.990 Base-Backbone interact. energy: -0.103 local terms energy: -99.995610 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -246.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.216512 (E_RNA) where: Base-Base interactions energy: -164.611 where: short stacking energy: -68.878 Base-Backbone interact. energy: 0.348 local terms energy: -81.952880 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -240.574619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574619 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -74.354 Base-Backbone interact. energy: 2.016 local terms energy: -80.531083 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -11.828 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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -109.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.371719 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -24.796 Base-Backbone interact. energy: -0.345 local terms energy: -72.051574 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -111.878406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.878406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.878406 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.234 local terms energy: -68.732133 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -5.751 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -392.830088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.830088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.830088 (E_RNA) where: Base-Base interactions energy: -261.478 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.069 local terms energy: -131.283847 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -388.681828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.681828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681828 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.016 local terms energy: -125.222661 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -379.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.861525 (E_RNA) where: Base-Base interactions energy: -251.663 where: short stacking energy: -116.025 Base-Backbone interact. energy: 0.407 local terms energy: -128.605784 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -325.621482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.621482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.621482 (E_RNA) where: Base-Base interactions energy: -219.781 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.169 local terms energy: -105.671338 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -299.461465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.461465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.461465 (E_RNA) where: Base-Base interactions energy: -192.145 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.296 local terms energy: -107.020362 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -282.407173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.407173 (E_RNA) where: Base-Base interactions energy: -180.471 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.166 local terms energy: -101.770274 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -191.306564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306564 (E_RNA) where: Base-Base interactions energy: -113.581 where: short stacking energy: -48.516 Base-Backbone interact. energy: -1.167 local terms energy: -76.557891 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -245.611628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.611628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.611628 (E_RNA) where: Base-Base interactions energy: -165.855 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.499 local terms energy: -79.258144 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -132.003339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.003339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.003339 (E_RNA) where: Base-Base interactions energy: -68.283 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.075 local terms energy: -63.645347 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -13.295 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -109.953746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.953746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.953746 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -25.176 Base-Backbone interact. energy: -0.437 local terms energy: -63.047783 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -2.350 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: 168 Temperature: 0.900000 Total energy: -391.985717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.985717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.985717 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.490 local terms energy: -125.095669 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -21.140 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -382.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.367165 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.716 local terms energy: -121.463213 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -377.272567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272567 (E_RNA) where: Base-Base interactions energy: -260.342 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.093 local terms energy: -116.837532 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -330.212286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.212286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.212286 (E_RNA) where: Base-Base interactions energy: -223.803 where: short stacking energy: -95.659 Base-Backbone interact. energy: 1.246 local terms energy: -107.655116 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.988 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -316.080996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.080996 (E_RNA) where: Base-Base interactions energy: -211.805 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.028 local terms energy: -104.248176 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -22.857 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -286.214300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.214300 (E_RNA) where: Base-Base interactions energy: -192.271 where: short stacking energy: -82.151 Base-Backbone interact. energy: 0.063 local terms energy: -94.005771 where: bonds (distance) C4'-P energy: -8.370 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -257.017733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.017733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.017733 (E_RNA) where: Base-Base interactions energy: -161.523 where: short stacking energy: -75.497 Base-Backbone interact. energy: -0.539 local terms energy: -94.956616 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -183.118634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.118634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.118634 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -56.231 Base-Backbone interact. energy: -0.299 local terms energy: -65.927624 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -2.747 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -124.612258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.612258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.612258 (E_RNA) where: Base-Base interactions energy: -44.483 where: short stacking energy: -44.315 Base-Backbone interact. energy: -0.217 local terms energy: -79.912234 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -105.987624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.987624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987624 (E_RNA) where: Base-Base interactions energy: -40.273 where: short stacking energy: -32.541 Base-Backbone interact. energy: 0.548 local terms energy: -66.262765 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -11.873 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -398.959811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.959811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.959811 (E_RNA) where: Base-Base interactions energy: -273.893 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.010 local terms energy: -125.056897 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -394.991146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991146 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.607 local terms energy: -128.989071 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -380.686617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.686617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.686617 (E_RNA) where: Base-Base interactions energy: -261.866 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.005 local terms energy: -118.816457 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -325.539440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.539440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.539440 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.025 local terms energy: -114.748989 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -324.786596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.786596 (E_RNA) where: Base-Base interactions energy: -208.605 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.109 local terms energy: -116.072699 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -296.670441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.670441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.670441 (E_RNA) where: Base-Base interactions energy: -196.342 where: short stacking energy: -90.157 Base-Backbone interact. energy: -1.568 local terms energy: -98.760338 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -25.930 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -230.683909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.683909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.683909 (E_RNA) where: Base-Base interactions energy: -147.061 where: short stacking energy: -68.292 Base-Backbone interact. energy: -0.063 local terms energy: -83.560457 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -179.700709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.700709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.700709 (E_RNA) where: Base-Base interactions energy: -94.014 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.975 local terms energy: -84.711620 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -12.949 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -108.394549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.394549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.394549 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -38.900 Base-Backbone interact. energy: 0.688 local terms energy: -64.533909 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -122.435985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.435985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.435985 (E_RNA) where: Base-Base interactions energy: -50.288 where: short stacking energy: -37.509 Base-Backbone interact. energy: -1.363 local terms energy: -70.784984 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -388.231826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.231826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231826 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.013 local terms energy: -125.600177 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.859 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: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -378.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.292504 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.342 local terms energy: -116.586060 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -377.118339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118339 (E_RNA) where: Base-Base interactions energy: -253.986 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.438 local terms energy: -122.693973 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -349.745763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.745763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.745763 (E_RNA) where: Base-Base interactions energy: -240.465 where: short stacking energy: -90.306 Base-Backbone interact. energy: 0.002 local terms energy: -109.282493 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -24.619 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -322.390925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.390925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.390925 (E_RNA) where: Base-Base interactions energy: -212.932 where: short stacking energy: -90.797 Base-Backbone interact. energy: -0.333 local terms energy: -109.125970 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -302.304878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.304878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.304878 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -74.224 Base-Backbone interact. energy: -0.134 local terms energy: -105.753684 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -21.400 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -257.326442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.326442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.326442 (E_RNA) where: Base-Base interactions energy: -170.313 where: short stacking energy: -74.439 Base-Backbone interact. energy: -1.113 local terms energy: -85.900812 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -191.459483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.459483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459483 (E_RNA) where: Base-Base interactions energy: -108.809 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.212 local terms energy: -82.438573 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -108.014038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.014038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.014038 (E_RNA) where: Base-Base interactions energy: -40.912 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.100 local terms energy: -67.002512 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -13.167 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: 170 Temperature: 1.350000 Total energy: -107.330096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.330096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.330096 (E_RNA) where: Base-Base interactions energy: -53.985 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.044 local terms energy: -53.301039 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -396.962252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962252 (E_RNA) where: Base-Base interactions energy: -265.181 where: short stacking energy: -122.781 Base-Backbone interact. energy: -1.297 local terms energy: -130.484106 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -380.347341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347341 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -117.653 Base-Backbone interact. energy: -0.040 local terms energy: -120.263471 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.125 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -374.237030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.237030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237030 (E_RNA) where: Base-Base interactions energy: -252.406 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.016 local terms energy: -121.814534 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -344.006064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.006064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.006064 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.157 local terms energy: -107.716954 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -330.272133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.272133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.272133 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.979 local terms energy: -108.769432 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -25.941 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -292.088666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.088666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.088666 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.321 local terms energy: -91.553166 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -23.143 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -269.251035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.251035 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -70.031 Base-Backbone interact. energy: -0.277 local terms energy: -98.368280 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -233.451038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.451038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.451038 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.136 local terms energy: -83.555365 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -15.651 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -107.140847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.140847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.140847 (E_RNA) where: Base-Base interactions energy: -36.451 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.374 local terms energy: -70.315374 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: 6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -109.849633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.849633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.849633 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -35.555 Base-Backbone interact. energy: 1.139 local terms energy: -60.733134 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -7.398 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -396.845221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.845221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.845221 (E_RNA) where: Base-Base interactions energy: -269.452 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.161 local terms energy: -127.232133 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -383.821211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821211 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.025 local terms energy: -123.762277 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.419 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -374.783190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.783190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783190 (E_RNA) where: Base-Base interactions energy: -255.831 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.002 local terms energy: -118.950647 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -350.795373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795373 (E_RNA) where: Base-Base interactions energy: -238.917 where: short stacking energy: -101.952 Base-Backbone interact. energy: -0.270 local terms energy: -111.608301 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -319.761493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.761493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.761493 (E_RNA) where: Base-Base interactions energy: -208.493 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.560 local terms energy: -110.708473 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -23.945 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -342.530944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.530944 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.316 local terms energy: -114.582739 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -283.105792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105792 (E_RNA) where: Base-Base interactions energy: -190.911 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.656 local terms energy: -91.539058 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -20.401 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -231.753114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.753114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753114 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -64.924 Base-Backbone interact. energy: 2.700 local terms energy: -91.188651 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -98.577725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.577725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.577725 (E_RNA) where: Base-Base interactions energy: -30.814 where: short stacking energy: -23.275 Base-Backbone interact. energy: -0.077 local terms energy: -67.686782 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -97.108667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.108667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108667 (E_RNA) where: Base-Base interactions energy: -27.252 where: short stacking energy: -22.773 Base-Backbone interact. energy: -0.542 local terms energy: -69.315234 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -389.775390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.775390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.775390 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.617 local terms energy: -126.394928 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -388.478268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.478268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.478268 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.003 local terms energy: -131.084768 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -378.326583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.326583 (E_RNA) where: Base-Base interactions energy: -256.970 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.218 local terms energy: -121.138733 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -343.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.860204 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.149 local terms energy: -108.890031 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -27.490 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -338.308847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308847 (E_RNA) where: Base-Base interactions energy: -220.704 where: short stacking energy: -91.004 Base-Backbone interact. energy: -2.100 local terms energy: -115.504673 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -30.867 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: 173 Temperature: 1.150000 Total energy: -284.163996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.163996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163996 (E_RNA) where: Base-Base interactions energy: -188.975 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.526 local terms energy: -94.663258 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -319.802935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.802935 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.216 local terms energy: -100.318892 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -244.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.477905 (E_RNA) where: Base-Base interactions energy: -149.859 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.337 local terms energy: -94.281342 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -118.051942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.051942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.051942 (E_RNA) where: Base-Base interactions energy: -40.416 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.233 local terms energy: -77.402715 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -108.835811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835811 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -34.629 Base-Backbone interact. energy: -0.023 local terms energy: -63.406948 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.571 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -404.312852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312852 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -122.404 Base-Backbone interact. energy: -1.590 local terms energy: -133.420093 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.204 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -392.566286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.566286 (E_RNA) where: Base-Base interactions energy: -267.656 where: short stacking energy: -127.773 Base-Backbone interact. energy: 0.350 local terms energy: -125.260169 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -374.797695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797695 (E_RNA) where: Base-Base interactions energy: -253.484 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.072 local terms energy: -121.241387 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -321.900955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900955 (E_RNA) where: Base-Base interactions energy: -223.103 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.291 local terms energy: -98.507363 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -23.457 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -325.226919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.226919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.226919 (E_RNA) where: Base-Base interactions energy: -221.623 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.181 local terms energy: -103.422851 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -277.243501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.243501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.243501 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.389 local terms energy: -95.215101 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -316.186196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.186196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.186196 (E_RNA) where: Base-Base interactions energy: -217.486 where: short stacking energy: -89.613 Base-Backbone interact. energy: -0.022 local terms energy: -98.678510 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -252.339000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.339000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.339000 (E_RNA) where: Base-Base interactions energy: -164.318 where: short stacking energy: -79.646 Base-Backbone interact. energy: -1.049 local terms energy: -86.971853 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -16.318 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: 174 Temperature: 1.300000 Total energy: -119.437312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.437312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.437312 (E_RNA) where: Base-Base interactions energy: -38.432 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.819 local terms energy: -80.186506 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -107.111711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.111711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.111711 (E_RNA) where: Base-Base interactions energy: -37.015 where: short stacking energy: -36.240 Base-Backbone interact. energy: -0.315 local terms energy: -69.781891 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -397.349534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.349534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.349534 (E_RNA) where: Base-Base interactions energy: -267.992 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.107 local terms energy: -129.250792 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -391.519920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.519920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.519920 (E_RNA) where: Base-Base interactions energy: -263.108 where: short stacking energy: -118.581 Base-Backbone interact. energy: 0.008 local terms energy: -128.419959 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -373.096598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.096598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096598 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.031 local terms energy: -116.128051 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -327.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.407412 (E_RNA) where: Base-Base interactions energy: -221.106 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.121 local terms energy: -106.180041 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -337.262245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.262245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.262245 (E_RNA) where: Base-Base interactions energy: -226.816 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.391 local terms energy: -110.054907 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -299.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.359174 (E_RNA) where: Base-Base interactions energy: -214.244 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.445 local terms energy: -84.670272 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -1.535 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -272.715217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.715217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.715217 (E_RNA) where: Base-Base interactions energy: -182.991 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.665 local terms energy: -89.059640 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -252.749906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.749906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.749906 (E_RNA) where: Base-Base interactions energy: -164.188 where: short stacking energy: -81.577 Base-Backbone interact. energy: -1.051 local terms energy: -87.510466 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.477 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -118.905207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.905207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.905207 (E_RNA) where: Base-Base interactions energy: -43.360 where: short stacking energy: -36.559 Base-Backbone interact. energy: 2.252 local terms energy: -77.797340 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -3.510 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -110.107012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.107012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.107012 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.429 local terms energy: -58.630044 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -1.644 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -398.883945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.883945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.883945 (E_RNA) where: Base-Base interactions energy: -269.272 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.692 local terms energy: -128.919757 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -396.881154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.881154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881154 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.101 local terms energy: -130.990873 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -381.236458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.236458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.236458 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.044 local terms energy: -120.831318 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -328.942840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.942840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.942840 (E_RNA) where: Base-Base interactions energy: -221.540 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.990 local terms energy: -106.412876 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -21.387 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -338.139191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.139191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.139191 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.689 local terms energy: -103.443104 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -335.671404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.671404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.671404 (E_RNA) where: Base-Base interactions energy: -220.305 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.087 local terms energy: -115.280048 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -249.586419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.586419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.586419 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -68.359 Base-Backbone interact. energy: -2.257 local terms energy: -91.803659 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -283.820366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.820366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.820366 (E_RNA) where: Base-Base interactions energy: -177.917 where: short stacking energy: -72.808 Base-Backbone interact. energy: 0.491 local terms energy: -106.393973 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -111.547247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.547247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.547247 (E_RNA) where: Base-Base interactions energy: -41.017 where: short stacking energy: -24.691 Base-Backbone interact. energy: 0.531 local terms energy: -71.061545 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -130.512219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.512219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.512219 (E_RNA) where: Base-Base interactions energy: -66.250 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.357 local terms energy: -63.904830 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -390.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603911 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -122.673 Base-Backbone interact. energy: -0.026 local terms energy: -117.966040 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -383.362634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.362634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.362634 (E_RNA) where: Base-Base interactions energy: -251.309 where: short stacking energy: -114.054 Base-Backbone interact. energy: -1.015 local terms energy: -131.037999 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.987 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -381.661407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.661407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661407 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.078 local terms energy: -123.771053 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.601 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -332.643942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.643942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.643942 (E_RNA) where: Base-Base interactions energy: -234.468 where: short stacking energy: -94.702 Base-Backbone interact. energy: 0.224 local terms energy: -98.400224 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -324.906317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.906317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.906317 (E_RNA) where: Base-Base interactions energy: -221.748 where: short stacking energy: -86.476 Base-Backbone interact. energy: -1.175 local terms energy: -101.982770 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -14.309 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -323.800802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.800802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800802 (E_RNA) where: Base-Base interactions energy: -220.306 where: short stacking energy: -72.553 Base-Backbone interact. energy: 1.086 local terms energy: -104.580606 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -243.747953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.747953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.747953 (E_RNA) where: Base-Base interactions energy: -147.165 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.064 local terms energy: -96.519041 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -22.411 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -231.275244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.275244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.275244 (E_RNA) where: Base-Base interactions energy: -140.416 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.136 local terms energy: -90.723348 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -109.281772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.281772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.281772 (E_RNA) where: Base-Base interactions energy: -37.567 where: short stacking energy: -36.685 Base-Backbone interact. energy: 0.337 local terms energy: -72.052412 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -108.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.837623 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -28.934 Base-Backbone interact. energy: -0.512 local terms energy: -54.134750 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: 2.333 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -389.827043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827043 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.061 local terms energy: -122.504010 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -391.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.364364 (E_RNA) where: Base-Base interactions energy: -274.523 where: short stacking energy: -121.371 Base-Backbone interact. energy: -0.675 local terms energy: -116.166322 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -14.819 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -375.951934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.951934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.951934 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.412 local terms energy: -117.622326 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -335.538253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.538253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538253 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.080 local terms energy: -110.246918 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -343.718388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.718388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718388 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.971 local terms energy: -107.575897 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.729 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -310.714763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.714763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.714763 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -95.082 Base-Backbone interact. energy: -1.301 local terms energy: -98.387098 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -231.279472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.279472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.279472 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -60.236 Base-Backbone interact. energy: 0.509 local terms energy: -89.271800 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -230.093542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.093542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.093542 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.158 local terms energy: -67.199390 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -126.854155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.854155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.854155 (E_RNA) where: Base-Base interactions energy: -53.452 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.277 local terms energy: -73.125374 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -1.381 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -126.185174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.185174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.185174 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.433 local terms energy: -72.633366 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -394.890629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.890629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.890629 (E_RNA) where: Base-Base interactions energy: -263.787 where: short stacking energy: -118.819 Base-Backbone interact. energy: -1.529 local terms energy: -129.574573 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -385.422372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.422372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.422372 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.003 local terms energy: -126.964233 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -374.413373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413373 (E_RNA) where: Base-Base interactions energy: -252.333 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.890 local terms energy: -121.190829 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -338.202461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202461 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -100.897 Base-Backbone interact. energy: 0.196 local terms energy: -111.131503 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -334.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.541769 (E_RNA) where: Base-Base interactions energy: -230.771 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.210 local terms energy: -103.561044 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -316.408388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.408388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.408388 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.649 local terms energy: -93.459899 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -251.506817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.506817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.506817 (E_RNA) where: Base-Base interactions energy: -168.833 where: short stacking energy: -68.144 Base-Backbone interact. energy: -0.758 local terms energy: -81.915884 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -20.039 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -115.461055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.461055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.461055 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -41.922 Base-Backbone interact. energy: -1.012 local terms energy: -70.093361 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -16.501 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: 179 Temperature: 1.300000 Total energy: -199.409486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.409486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.409486 (E_RNA) where: Base-Base interactions energy: -118.970 where: short stacking energy: -62.179 Base-Backbone interact. energy: 2.240 local terms energy: -82.678905 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -12.534 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -100.911575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.911575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.911575 (E_RNA) where: Base-Base interactions energy: -31.521 where: short stacking energy: -28.672 Base-Backbone interact. energy: -1.389 local terms energy: -68.000731 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -12.638 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -398.096285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.096285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.096285 (E_RNA) where: Base-Base interactions energy: -275.644 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.417 local terms energy: -122.035815 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -389.684248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.684248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.684248 (E_RNA) where: Base-Base interactions energy: -262.991 where: short stacking energy: -120.413 Base-Backbone interact. energy: -1.094 local terms energy: -125.599849 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.293 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -385.983297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.983297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.983297 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.001 local terms energy: -119.481921 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -38.205 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: 180 Temperature: 1.050000 Total energy: -329.459083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.459083 (E_RNA) where: Base-Base interactions energy: -221.973 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.228 local terms energy: -107.258292 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -312.452037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.452037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.452037 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.351 local terms energy: -98.461776 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -307.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.703508 (E_RNA) where: Base-Base interactions energy: -215.017 where: short stacking energy: -87.342 Base-Backbone interact. energy: -1.371 local terms energy: -91.316199 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -301.766587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.766587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.766587 (E_RNA) where: Base-Base interactions energy: -209.463 where: short stacking energy: -73.652 Base-Backbone interact. energy: -1.211 local terms energy: -91.092649 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -130.023081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.023081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.023081 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -43.514 Base-Backbone interact. energy: -0.219 local terms energy: -81.701124 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -194.348874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.348874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.348874 (E_RNA) where: Base-Base interactions energy: -109.816 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.584 local terms energy: -83.948867 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -117.614612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.614612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.614612 (E_RNA) where: Base-Base interactions energy: -56.988 where: short stacking energy: -43.729 Base-Backbone interact. energy: 0.142 local terms energy: -60.768166 where: bonds (distance) C4'-P energy: -1.881 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -397.526806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.526806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.526806 (E_RNA) where: Base-Base interactions energy: -271.474 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.000 local terms energy: -126.052945 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -385.117343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.117343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.117343 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.882 local terms energy: -129.448987 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -372.917128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.917128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.917128 (E_RNA) where: Base-Base interactions energy: -253.366 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.620 local terms energy: -118.931134 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.147 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -333.468294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.468294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.468294 (E_RNA) where: Base-Base interactions energy: -231.557 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.176 local terms energy: -101.734920 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -329.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.850598 (E_RNA) where: Base-Base interactions energy: -223.991 where: short stacking energy: -93.630 Base-Backbone interact. energy: -1.174 local terms energy: -104.686125 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -314.509570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.509570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.509570 (E_RNA) where: Base-Base interactions energy: -207.475 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.277 local terms energy: -106.758322 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -26.963 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -312.140418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140418 (E_RNA) where: Base-Base interactions energy: -219.842 where: short stacking energy: -85.852 Base-Backbone interact. energy: 1.232 local terms energy: -93.530515 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -19.996 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -220.973107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.973107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.973107 (E_RNA) where: Base-Base interactions energy: -139.513 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.345 local terms energy: -81.114979 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -11.434 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -130.115853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.115853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.115853 (E_RNA) where: Base-Base interactions energy: -52.554 where: short stacking energy: -43.438 Base-Backbone interact. energy: 0.142 local terms energy: -77.704796 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -98.368867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368867 (E_RNA) where: Base-Base interactions energy: -27.580 where: short stacking energy: -26.927 Base-Backbone interact. energy: 0.669 local terms energy: -71.458736 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -389.132707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.132707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.132707 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -113.684 Base-Backbone interact. energy: 0.211 local terms energy: -124.388997 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.038 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -386.263768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.263768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263768 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.580 local terms energy: -123.512742 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -377.743119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.743119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.743119 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.518 local terms energy: -118.803719 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -325.531300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531300 (E_RNA) where: Base-Base interactions energy: -210.909 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.087 local terms energy: -114.535630 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -321.706759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.706759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.706759 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.246 local terms energy: -104.414706 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -316.707275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.707275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.707275 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.020 local terms energy: -99.102983 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -314.259677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.259677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.259677 (E_RNA) where: Base-Base interactions energy: -211.237 where: short stacking energy: -93.469 Base-Backbone interact. energy: -0.288 local terms energy: -102.734756 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -27.996 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -193.853695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.853695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.853695 (E_RNA) where: Base-Base interactions energy: -123.652 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.553 local terms energy: -69.649373 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -11.427 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -117.310001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.310001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.310001 (E_RNA) where: Base-Base interactions energy: -58.429 where: short stacking energy: -32.322 Base-Backbone interact. energy: 0.859 local terms energy: -59.739898 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: 6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -122.386272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.386272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.386272 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -44.315 Base-Backbone interact. energy: 1.198 local terms energy: -72.889361 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -381.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.994917 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.083 local terms energy: -118.887570 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -15.335 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -399.074477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.074477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.074477 (E_RNA) where: Base-Base interactions energy: -271.077 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.653 local terms energy: -127.345103 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -373.658272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.658272 (E_RNA) where: Base-Base interactions energy: -244.533 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.177 local terms energy: -128.949073 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -33.390 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -326.955292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.955292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.955292 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.025 local terms energy: -103.112894 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -305.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.678602 (E_RNA) where: Base-Base interactions energy: -202.570 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.461 local terms energy: -102.648100 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -341.309769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.309769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.309769 (E_RNA) where: Base-Base interactions energy: -235.545 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.569 local terms energy: -105.195488 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -315.588398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.588398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.588398 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -83.158 Base-Backbone interact. energy: -0.392 local terms energy: -95.353397 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -13.195 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: 183 Temperature: 1.250000 Total energy: -200.752343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.752343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.752343 (E_RNA) where: Base-Base interactions energy: -123.627 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.659 local terms energy: -76.465848 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -2.000 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -140.500878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.500878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.500878 (E_RNA) where: Base-Base interactions energy: -71.435 where: short stacking energy: -38.439 Base-Backbone interact. energy: -1.419 local terms energy: -67.647589 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -10.926 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -105.392284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.392284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.392284 (E_RNA) where: Base-Base interactions energy: -27.680 where: short stacking energy: -22.142 Base-Backbone interact. energy: -0.223 local terms energy: -77.488927 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -400.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.527174 (E_RNA) where: Base-Base interactions energy: -276.510 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.280 local terms energy: -123.737517 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -392.776929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.776929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776929 (E_RNA) where: Base-Base interactions energy: -267.800 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.001 local terms energy: -124.976386 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -381.033139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.033139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.033139 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.006 local terms energy: -122.917149 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -322.315765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.315765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.315765 (E_RNA) where: Base-Base interactions energy: -220.205 where: short stacking energy: -87.229 Base-Backbone interact. energy: -1.071 local terms energy: -101.039902 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -322.458012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458012 (E_RNA) where: Base-Base interactions energy: -211.959 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.290 local terms energy: -110.209396 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -336.664058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.664058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.664058 (E_RNA) where: Base-Base interactions energy: -233.123 where: short stacking energy: -91.631 Base-Backbone interact. energy: 1.627 local terms energy: -105.167656 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -292.971955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.971955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.971955 (E_RNA) where: Base-Base interactions energy: -207.215 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.722 local terms energy: -85.034721 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -226.664852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.664852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.664852 (E_RNA) where: Base-Base interactions energy: -140.208 where: short stacking energy: -71.386 Base-Backbone interact. energy: -0.868 local terms energy: -85.588563 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -113.318561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.318561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.318561 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.596 local terms energy: -77.140867 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -108.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244041 (E_RNA) where: Base-Base interactions energy: -40.648 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.194 local terms energy: -67.402242 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -391.221084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.221084 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.197 local terms energy: -130.149871 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -386.108708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.108708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108708 (E_RNA) where: Base-Base interactions energy: -272.152 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.220 local terms energy: -113.736901 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -380.069950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.069950 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.375 local terms energy: -124.192776 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.532 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -339.420545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.420545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.420545 (E_RNA) where: Base-Base interactions energy: -232.797 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.065 local terms energy: -106.558737 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -320.127626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.127626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.127626 (E_RNA) where: Base-Base interactions energy: -224.139 where: short stacking energy: -88.673 Base-Backbone interact. energy: -2.132 local terms energy: -93.856875 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -327.480201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.480201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.480201 (E_RNA) where: Base-Base interactions energy: -217.145 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.088 local terms energy: -110.247644 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -28.109 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -289.564558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.564558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.564558 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.047 local terms energy: -92.557197 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -117.442958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.442958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.442958 (E_RNA) where: Base-Base interactions energy: -36.642 where: short stacking energy: -36.642 Base-Backbone interact. energy: -0.134 local terms energy: -80.666920 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -252.665603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.665603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.665603 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.143 local terms energy: -100.590741 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -109.220517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.220517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.220517 (E_RNA) where: Base-Base interactions energy: -37.774 where: short stacking energy: -32.990 Base-Backbone interact. energy: 0.004 local terms energy: -71.450871 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.962 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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -393.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.293921 (E_RNA) where: Base-Base interactions energy: -270.813 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.078 local terms energy: -122.403285 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -375.960443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.960443 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -111.610 Base-Backbone interact. energy: -0.219 local terms energy: -126.664092 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -377.802517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.802517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.802517 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.287 local terms energy: -121.527350 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -16.659 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -346.487276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.487276 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.153 local terms energy: -122.521051 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -327.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.372475 (E_RNA) where: Base-Base interactions energy: -218.817 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.659 local terms energy: -107.896459 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -299.786148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786148 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -90.396 Base-Backbone interact. energy: -0.088 local terms energy: -87.106429 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -300.473396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.473396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.473396 (E_RNA) where: Base-Base interactions energy: -198.251 where: short stacking energy: -89.937 Base-Backbone interact. energy: 0.574 local terms energy: -102.796304 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -122.489294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.489294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.489294 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.088 local terms energy: -79.659061 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -5.842 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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -249.193854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.193854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.193854 (E_RNA) where: Base-Base interactions energy: -154.668 where: short stacking energy: -77.023 Base-Backbone interact. energy: -0.238 local terms energy: -94.288336 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -114.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.131726 (E_RNA) where: Base-Base interactions energy: -46.106 where: short stacking energy: -43.033 Base-Backbone interact. energy: -0.221 local terms energy: -67.803965 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -2.786 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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -389.480987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.480987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.480987 (E_RNA) where: Base-Base interactions energy: -268.176 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.564 local terms energy: -120.740716 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -36.133 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -375.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563785 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.240 local terms energy: -119.176552 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.094894 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.172 local terms energy: -129.487837 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -326.218068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.218068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.218068 (E_RNA) where: Base-Base interactions energy: -230.265 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.017 local terms energy: -95.935690 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -330.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143883 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.913 local terms energy: -102.409399 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -304.336740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336740 (E_RNA) where: Base-Base interactions energy: -207.687 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.616 local terms energy: -96.033531 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -287.922452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.922452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.922452 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.270 local terms energy: -88.769706 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -250.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.079838 (E_RNA) where: Base-Base interactions energy: -161.380 where: short stacking energy: -79.214 Base-Backbone interact. energy: 0.066 local terms energy: -88.765934 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -18.355 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -112.486794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.486794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486794 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -35.493 Base-Backbone interact. energy: -0.124 local terms energy: -76.870152 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -113.855948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.855948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.855948 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -37.556 Base-Backbone interact. energy: -1.401 local terms energy: -75.544023 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -391.723019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.723019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.723019 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -117.152 Base-Backbone interact. energy: -1.181 local terms energy: -127.137227 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -379.492996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.492996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.492996 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.001 local terms energy: -116.767775 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.342 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: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -382.001716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.001716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.001716 (E_RNA) where: Base-Base interactions energy: -272.772 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.001 local terms energy: -109.228969 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -342.921851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921851 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.030 local terms energy: -112.515665 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -342.005805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.005805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.005805 (E_RNA) where: Base-Base interactions energy: -242.269 where: short stacking energy: -99.213 Base-Backbone interact. energy: -0.013 local terms energy: -99.723879 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -337.559806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.559806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.559806 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.455 local terms energy: -109.432234 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -273.395683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.395683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.395683 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -75.911 Base-Backbone interact. energy: 0.432 local terms energy: -100.877344 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -287.283894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.283894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.283894 (E_RNA) where: Base-Base interactions energy: -184.788 where: short stacking energy: -76.587 Base-Backbone interact. energy: -0.278 local terms energy: -102.218211 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -22.246 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: 188 Temperature: 1.300000 Total energy: -151.708611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.708611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.708611 (E_RNA) where: Base-Base interactions energy: -81.489 where: short stacking energy: -40.642 Base-Backbone interact. energy: -1.947 local terms energy: -68.273029 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -116.155113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.155113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.155113 (E_RNA) where: Base-Base interactions energy: -38.962 where: short stacking energy: -36.600 Base-Backbone interact. energy: -1.157 local terms energy: -76.036182 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -390.501305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.501305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.501305 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.161 local terms energy: -126.577389 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -380.380063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.380063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380063 (E_RNA) where: Base-Base interactions energy: -257.574 where: short stacking energy: -109.221 Base-Backbone interact. energy: -0.650 local terms energy: -122.156527 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -20.078 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: 189 Temperature: 1.000000 Total energy: -368.655957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.655957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655957 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.712 local terms energy: -121.701877 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -334.659522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.659522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.659522 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.995 local terms energy: -112.757572 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -330.547178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.547178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.547178 (E_RNA) where: Base-Base interactions energy: -223.741 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.073 local terms energy: -106.733206 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -305.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.875458 (E_RNA) where: Base-Base interactions energy: -207.291 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.391 local terms energy: -98.193609 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -265.280784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.280784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.280784 (E_RNA) where: Base-Base interactions energy: -167.689 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.483 local terms energy: -97.109219 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -251.824445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.824445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.824445 (E_RNA) where: Base-Base interactions energy: -167.583 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.299 local terms energy: -83.942274 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -18.334 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -161.251158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.251158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.251158 (E_RNA) where: Base-Base interactions energy: -93.688 where: short stacking energy: -41.963 Base-Backbone interact. energy: -0.026 local terms energy: -67.536997 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -108.843337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843337 (E_RNA) where: Base-Base interactions energy: -50.989 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.458 local terms energy: -57.396544 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: 4.708 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -387.719433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.719433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.719433 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.423 local terms energy: -126.896736 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -376.345654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.345654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.345654 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.149 local terms energy: -118.452678 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -382.490612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.490612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490612 (E_RNA) where: Base-Base interactions energy: -265.640 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.013 local terms energy: -116.837323 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -343.795793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.795793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.795793 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -87.931 Base-Backbone interact. energy: -0.118 local terms energy: -108.237045 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -310.116773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.116773 (E_RNA) where: Base-Base interactions energy: -201.442 where: short stacking energy: -88.363 Base-Backbone interact. energy: 0.377 local terms energy: -109.051750 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -18.453 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -320.236564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.236564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236564 (E_RNA) where: Base-Base interactions energy: -227.316 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.003 local terms energy: -92.917457 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -258.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.358765 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.820 local terms energy: -98.334608 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -15.472 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -222.494973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.494973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.494973 (E_RNA) where: Base-Base interactions energy: -127.839 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.568 local terms energy: -94.088026 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -7.402 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -156.627926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.627926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.627926 (E_RNA) where: Base-Base interactions energy: -81.651 where: short stacking energy: -37.675 Base-Backbone interact. energy: -1.162 local terms energy: -73.815502 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -115.939408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.939408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.939408 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.021 local terms energy: -83.088795 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -386.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.475113 (E_RNA) where: Base-Base interactions energy: -263.084 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.282 local terms energy: -123.109134 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -388.732729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.732729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.732729 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.592 local terms energy: -125.172779 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -377.365301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365301 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.005 local terms energy: -120.418276 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -311.739620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.739620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.739620 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.143 local terms energy: -96.318626 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -343.050286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.050286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.050286 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.017 local terms energy: -107.382568 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -325.859171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859171 (E_RNA) where: Base-Base interactions energy: -223.952 where: short stacking energy: -82.566 Base-Backbone interact. energy: -0.200 local terms energy: -101.707375 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -232.120804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.120804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.120804 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.230 local terms energy: -93.450072 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -249.412246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.412246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.412246 (E_RNA) where: Base-Base interactions energy: -159.571 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.036 local terms energy: -89.804869 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -21.930 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: 191 Temperature: 1.300000 Total energy: -113.292208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.292208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.292208 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -39.627 Base-Backbone interact. energy: -0.337 local terms energy: -70.665483 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -112.633476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.633476 (E_RNA) where: Base-Base interactions energy: -46.688 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.818 local terms energy: -65.127804 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -393.709302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.709302 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -116.246 Base-Backbone interact. energy: -1.481 local terms energy: -124.184058 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -394.100502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.100502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.100502 (E_RNA) where: Base-Base interactions energy: -273.170 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.187 local terms energy: -120.743821 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -380.776269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.776269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.776269 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -118.082 Base-Backbone interact. energy: -0.956 local terms energy: -123.642158 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.115 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -331.375141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.375141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.375141 (E_RNA) where: Base-Base interactions energy: -229.388 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.127 local terms energy: -101.859512 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -327.700535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.700535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.700535 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.354 local terms energy: -103.627108 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -319.878178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878178 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.128 local terms energy: -103.206414 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -236.905780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.905780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.905780 (E_RNA) where: Base-Base interactions energy: -150.269 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.449 local terms energy: -86.187769 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -16.437 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -234.528913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.528913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.528913 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -56.054 Base-Backbone interact. energy: -0.097 local terms energy: -94.456856 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -15.762 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -116.448514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.448514 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -34.291 Base-Backbone interact. energy: -1.506 local terms energy: -73.989561 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -113.738888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.738888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.738888 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.074 local terms energy: -71.809160 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -394.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.623747 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.765 local terms energy: -126.669614 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -388.175967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175967 (E_RNA) where: Base-Base interactions energy: -262.733 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.157 local terms energy: -125.285571 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.133 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -373.704582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704582 (E_RNA) where: Base-Base interactions energy: -265.473 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.072 local terms energy: -108.160027 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -339.686431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.686431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.686431 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -93.092 Base-Backbone interact. energy: -0.681 local terms energy: -113.690974 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -324.320012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.320012 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -97.122 Base-Backbone interact. energy: -0.429 local terms energy: -94.063645 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -312.871927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.871927 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.132 local terms energy: -93.878832 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -235.612169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.612169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.612169 (E_RNA) where: Base-Base interactions energy: -149.317 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.294 local terms energy: -86.001379 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -247.686959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.686959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.686959 (E_RNA) where: Base-Base interactions energy: -174.214 where: short stacking energy: -73.109 Base-Backbone interact. energy: -0.262 local terms energy: -73.211130 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -125.561246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.561246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.561246 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.944 local terms energy: -73.249646 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -4.850 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -113.277447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.277447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.277447 (E_RNA) where: Base-Base interactions energy: -39.228 where: short stacking energy: -34.294 Base-Backbone interact. energy: 0.511 local terms energy: -74.560256 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -398.374312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.374312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374312 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.001 local terms energy: -125.812364 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -386.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.572296 (E_RNA) where: Base-Base interactions energy: -268.262 where: short stacking energy: -119.837 Base-Backbone interact. energy: -0.685 local terms energy: -117.625091 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -385.000297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.000297 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.003 local terms energy: -125.809871 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.167 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -347.947097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.947097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.947097 (E_RNA) where: Base-Base interactions energy: -235.698 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.305 local terms energy: -111.943806 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -340.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.995571 (E_RNA) where: Base-Base interactions energy: -224.861 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.025 local terms energy: -116.110338 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -336.663914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.663914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.663914 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.017 local terms energy: -112.934798 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -274.380535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.380535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.380535 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -81.171 Base-Backbone interact. energy: -1.563 local terms energy: -88.047634 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -17.350 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -238.189099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.189099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.189099 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -70.964 Base-Backbone interact. energy: 1.042 local terms energy: -83.170077 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -114.998380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.998380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.998380 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -34.627 Base-Backbone interact. energy: -0.457 local terms energy: -68.166527 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -112.349535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.349535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.349535 (E_RNA) where: Base-Base interactions energy: -50.899 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.327 local terms energy: -61.123728 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: 5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -395.850309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.850309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.850309 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.097 local terms energy: -128.816340 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -380.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.174277 (E_RNA) where: Base-Base interactions energy: -259.059 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.787 local terms energy: -120.327452 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -379.718727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718727 (E_RNA) where: Base-Base interactions energy: -258.931 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.824 local terms energy: -119.963202 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -336.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.205022 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.650 local terms energy: -115.297509 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -325.477782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.477782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.477782 (E_RNA) where: Base-Base interactions energy: -218.272 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.261 local terms energy: -106.944645 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -27.862 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -305.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.571744 (E_RNA) where: Base-Base interactions energy: -195.235 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.200 local terms energy: -110.136836 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -29.677 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -306.689005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.689005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.689005 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.258 local terms energy: -90.998365 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -225.793299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.793299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.793299 (E_RNA) where: Base-Base interactions energy: -143.161 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.577 local terms energy: -82.055424 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -123.666238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.666238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.666238 (E_RNA) where: Base-Base interactions energy: -54.897 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.370 local terms energy: -68.399990 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -103.039868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.039868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.039868 (E_RNA) where: Base-Base interactions energy: -46.552 where: short stacking energy: -25.479 Base-Backbone interact. energy: -0.061 local terms energy: -56.426741 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -392.839300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.839300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.839300 (E_RNA) where: Base-Base interactions energy: -262.382 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.150 local terms energy: -130.307825 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -393.208596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.208596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.208596 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.364 local terms energy: -120.994031 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -383.148415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.148415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.148415 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.217 local terms energy: -129.886941 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -335.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.068104 (E_RNA) where: Base-Base interactions energy: -221.307 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.605 local terms energy: -113.156887 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -28.657 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -332.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.726113 (E_RNA) where: Base-Base interactions energy: -234.662 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.142 local terms energy: -97.921626 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -30.276 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -289.204757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.204757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.204757 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -80.194 Base-Backbone interact. energy: 1.685 local terms energy: -91.725844 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -242.566518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.566518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.566518 (E_RNA) where: Base-Base interactions energy: -162.535 where: short stacking energy: -72.303 Base-Backbone interact. energy: 1.649 local terms energy: -81.680102 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -16.645 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -300.599061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.599061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.599061 (E_RNA) where: Base-Base interactions energy: -207.269 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.474 local terms energy: -92.856070 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -16.761 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -122.171016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.171016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.171016 (E_RNA) where: Base-Base interactions energy: -51.480 where: short stacking energy: -45.283 Base-Backbone interact. energy: -0.324 local terms energy: -70.366503 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -135.767492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.767492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.767492 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -23.309 Base-Backbone interact. energy: -0.467 local terms energy: -74.427065 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -390.038918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038918 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.027 local terms energy: -123.093674 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -399.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.103668 (E_RNA) where: Base-Base interactions energy: -267.421 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.068 local terms energy: -131.614920 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -377.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.287703 (E_RNA) where: Base-Base interactions energy: -252.041 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.045 local terms energy: -125.201451 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -330.465309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.465309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.465309 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.100 local terms energy: -98.156918 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.513 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -332.987563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.987563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.987563 (E_RNA) where: Base-Base interactions energy: -230.847 where: short stacking energy: -90.756 Base-Backbone interact. energy: 0.580 local terms energy: -102.721355 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -301.442630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.442630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.442630 (E_RNA) where: Base-Base interactions energy: -198.797 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.848 local terms energy: -101.798080 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -279.539948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.539948 (E_RNA) where: Base-Base interactions energy: -180.790 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.274 local terms energy: -98.475956 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -278.115700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.115700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.115700 (E_RNA) where: Base-Base interactions energy: -181.678 where: short stacking energy: -87.542 Base-Backbone interact. energy: 0.288 local terms energy: -96.726338 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -118.801897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.801897 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.346 local terms energy: -68.194274 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -114.629216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.629216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.629216 (E_RNA) where: Base-Base interactions energy: -54.044 where: short stacking energy: -41.899 Base-Backbone interact. energy: 0.680 local terms energy: -61.264352 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -397.872592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872592 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -121.751 Base-Backbone interact. energy: -1.164 local terms energy: -130.809769 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -380.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399153 (E_RNA) where: Base-Base interactions energy: -253.002 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.032 local terms energy: -127.365468 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.827 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -384.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530511 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -119.359 Base-Backbone interact. energy: -0.312 local terms energy: -123.264884 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -327.472702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.472702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.472702 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.051 local terms energy: -102.667695 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -326.725907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.725907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725907 (E_RNA) where: Base-Base interactions energy: -233.868 where: short stacking energy: -98.769 Base-Backbone interact. energy: -0.102 local terms energy: -92.755452 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -314.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.904263 (E_RNA) where: Base-Base interactions energy: -210.243 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.603 local terms energy: -104.058127 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -278.194064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.194064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.194064 (E_RNA) where: Base-Base interactions energy: -180.645 where: short stacking energy: -74.459 Base-Backbone interact. energy: -0.110 local terms energy: -97.438545 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -22.956 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -263.063888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.063888 (E_RNA) where: Base-Base interactions energy: -174.037 where: short stacking energy: -70.925 Base-Backbone interact. energy: 0.447 local terms energy: -89.473864 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -105.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.705023 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -30.412 Base-Backbone interact. energy: 1.346 local terms energy: -67.867161 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -114.258795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.258795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.258795 (E_RNA) where: Base-Base interactions energy: -41.058 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.711 local terms energy: -72.489582 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -393.071588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.071588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.071588 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.175 local terms energy: -122.912426 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -386.424319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.424319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.424319 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.313 local terms energy: -126.363115 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -385.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.890054 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.791 local terms energy: -130.875293 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -324.147377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.147377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.147377 (E_RNA) where: Base-Base interactions energy: -208.839 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.217 local terms energy: -115.092115 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -322.299273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.299273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.299273 (E_RNA) where: Base-Base interactions energy: -211.601 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.055 local terms energy: -110.643049 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -29.092 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -294.053744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.053744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.053744 (E_RNA) where: Base-Base interactions energy: -183.846 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.015 local terms energy: -110.192342 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -282.038154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.038154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.038154 (E_RNA) where: Base-Base interactions energy: -180.885 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.730 local terms energy: -100.423304 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -29.048 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -236.671657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.671657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.671657 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -64.061 Base-Backbone interact. energy: 1.055 local terms energy: -89.626308 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -153.863647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.863647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.863647 (E_RNA) where: Base-Base interactions energy: -78.772 where: short stacking energy: -48.025 Base-Backbone interact. energy: 3.997 local terms energy: -79.088580 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -117.657434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.657434 (E_RNA) where: Base-Base interactions energy: -56.150 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.491 local terms energy: -61.016528 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -386.949848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949848 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.019 local terms energy: -128.733464 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.472 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: 200 Temperature: 0.950000 Total energy: -393.915193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.915193 (E_RNA) where: Base-Base interactions energy: -264.610 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.045 local terms energy: -129.259589 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -376.435766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.435766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435766 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.004 local terms energy: -119.864819 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.045 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -336.241644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.241644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.241644 (E_RNA) where: Base-Base interactions energy: -239.913 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.292 local terms energy: -96.036378 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -321.776060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.776060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.776060 (E_RNA) where: Base-Base interactions energy: -224.926 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.344 local terms energy: -96.506450 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -306.052096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.052096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.052096 (E_RNA) where: Base-Base interactions energy: -213.202 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.258 local terms energy: -92.591512 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -23.575 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -288.152209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.152209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.152209 (E_RNA) where: Base-Base interactions energy: -188.341 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.049 local terms energy: -99.762750 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -214.452562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.452562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.452562 (E_RNA) where: Base-Base interactions energy: -125.489 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.727 local terms energy: -88.235711 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -113.645859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.645859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.645859 (E_RNA) where: Base-Base interactions energy: -38.541 where: short stacking energy: -34.616 Base-Backbone interact. energy: -1.031 local terms energy: -74.073875 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -110.952320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.952320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.952320 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -27.179 Base-Backbone interact. energy: -0.739 local terms energy: -73.855699 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.700 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -393.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.559099 (E_RNA) where: Base-Base interactions energy: -274.193 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.050 local terms energy: -119.316104 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -37.576 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -382.333034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.333034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333034 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.297 local terms energy: -122.259289 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -380.794378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.794378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.794378 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.051 local terms energy: -125.395350 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -330.751816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751816 (E_RNA) where: Base-Base interactions energy: -226.129 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.270 local terms energy: -104.352560 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -329.985673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.985673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.985673 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.675 local terms energy: -109.606884 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -330.118813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118813 (E_RNA) where: Base-Base interactions energy: -219.063 where: short stacking energy: -84.284 Base-Backbone interact. energy: -0.290 local terms energy: -110.766137 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -28.643 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -234.269388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.269388 (E_RNA) where: Base-Base interactions energy: -141.434 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.390 local terms energy: -92.445464 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -254.183415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.183415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.183415 (E_RNA) where: Base-Base interactions energy: -168.166 where: short stacking energy: -73.262 Base-Backbone interact. energy: -1.146 local terms energy: -84.871424 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -117.115851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.115851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.115851 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.935 local terms energy: -78.256329 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -107.437734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.437734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.437734 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -34.151 Base-Backbone interact. energy: -0.175 local terms energy: -67.044876 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.987 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -391.096590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.096590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096590 (E_RNA) where: Base-Base interactions energy: -262.858 where: short stacking energy: -120.019 Base-Backbone interact. energy: -0.635 local terms energy: -127.604144 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -375.063214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.063214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.063214 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -111.103 Base-Backbone interact. energy: -2.088 local terms energy: -126.654293 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -20.583 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -380.052144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.052144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.052144 (E_RNA) where: Base-Base interactions energy: -253.917 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.377 local terms energy: -125.757283 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -332.605840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.605840 (E_RNA) where: Base-Base interactions energy: -225.739 where: short stacking energy: -85.533 Base-Backbone interact. energy: -0.176 local terms energy: -106.691086 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -322.289986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.289986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.289986 (E_RNA) where: Base-Base interactions energy: -217.740 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.006 local terms energy: -104.543935 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -319.959041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.959041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.959041 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.520 local terms energy: -87.277326 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -264.938976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.938976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.938976 (E_RNA) where: Base-Base interactions energy: -171.379 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.706 local terms energy: -92.853583 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -253.015817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.015817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.015817 (E_RNA) where: Base-Base interactions energy: -158.615 where: short stacking energy: -72.277 Base-Backbone interact. energy: 2.222 local terms energy: -96.622265 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -20.917 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: 202 Temperature: 1.300000 Total energy: -104.658406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658406 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.195 local terms energy: -67.913690 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -125.477022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.477022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.477022 (E_RNA) where: Base-Base interactions energy: -59.995 where: short stacking energy: -49.481 Base-Backbone interact. energy: -0.569 local terms energy: -64.912823 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -394.793883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.793883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.793883 (E_RNA) where: Base-Base interactions energy: -271.778 where: short stacking energy: -122.064 Base-Backbone interact. energy: -1.571 local terms energy: -121.445384 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -385.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865140 (E_RNA) where: Base-Base interactions energy: -269.625 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.016 local terms energy: -116.224137 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -382.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.397083 (E_RNA) where: Base-Base interactions energy: -260.371 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.460 local terms energy: -121.565589 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -338.389968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.389968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.389968 (E_RNA) where: Base-Base interactions energy: -225.964 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.176 local terms energy: -112.249167 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -304.668239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.668239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.668239 (E_RNA) where: Base-Base interactions energy: -199.947 where: short stacking energy: -79.873 Base-Backbone interact. energy: -0.414 local terms energy: -104.306500 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -27.663 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -310.327379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.327379 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.333 local terms energy: -99.841780 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -253.062364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.062364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.062364 (E_RNA) where: Base-Base interactions energy: -163.170 where: short stacking energy: -81.345 Base-Backbone interact. energy: -0.077 local terms energy: -89.816112 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -248.634973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.634973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.634973 (E_RNA) where: Base-Base interactions energy: -165.305 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.627 local terms energy: -82.703175 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -14.340 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -102.689604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.689604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.689604 (E_RNA) where: Base-Base interactions energy: -36.880 where: short stacking energy: -24.198 Base-Backbone interact. energy: -0.896 local terms energy: -64.913468 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -102.879173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.879173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.879173 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -25.073 Base-Backbone interact. energy: -0.762 local terms energy: -74.254924 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -398.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.316358 (E_RNA) where: Base-Base interactions energy: -264.335 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.001 local terms energy: -133.980028 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -389.696866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.696866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.696866 (E_RNA) where: Base-Base interactions energy: -265.962 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.061 local terms energy: -123.672969 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -381.798115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.798115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.798115 (E_RNA) where: Base-Base interactions energy: -258.908 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.133 local terms energy: -122.757259 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.271 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: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -340.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.006928 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.064 local terms energy: -114.235271 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -30.806 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: 204 Temperature: 1.100000 Total energy: -318.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.325515 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.250 local terms energy: -103.171006 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -296.925838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.925838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.925838 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -83.955 Base-Backbone interact. energy: -1.445 local terms energy: -105.682141 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -258.175307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.175307 (E_RNA) where: Base-Base interactions energy: -169.059 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.397 local terms energy: -88.719676 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -19.256 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -235.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.048796 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.432 local terms energy: -88.837357 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -20.273 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: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -108.816815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.816815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.816815 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -22.872 Base-Backbone interact. energy: -0.427 local terms energy: -67.598671 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -14.865 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -112.286512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.286512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.286512 (E_RNA) where: Base-Base interactions energy: -42.757 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.229 local terms energy: -69.301478 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -393.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.840010 (E_RNA) where: Base-Base interactions energy: -270.455 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.008 local terms energy: -123.377079 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -390.265842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.265842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265842 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.001 local terms energy: -116.873554 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -384.291370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.291370 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.007 local terms energy: -126.816342 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -33.317 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: 205 Temperature: 1.050000 Total energy: -329.360772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.360772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.360772 (E_RNA) where: Base-Base interactions energy: -234.499 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.268 local terms energy: -94.593874 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -25.925 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -320.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.265220 (E_RNA) where: Base-Base interactions energy: -214.558 where: short stacking energy: -85.055 Base-Backbone interact. energy: 0.991 local terms energy: -106.698593 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -296.991948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.991948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.991948 (E_RNA) where: Base-Base interactions energy: -204.337 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.119 local terms energy: -92.536681 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -268.067904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.067904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067904 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.507 local terms energy: -91.149778 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -18.254 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -243.814165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.814165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.814165 (E_RNA) where: Base-Base interactions energy: -149.803 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.367 local terms energy: -93.644939 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -106.000541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.000541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.000541 (E_RNA) where: Base-Base interactions energy: -38.366 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.008 local terms energy: -67.626106 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -95.097749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.097749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.097749 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -19.895 Base-Backbone interact. energy: -0.888 local terms energy: -68.043356 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -397.394347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.394347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394347 (E_RNA) where: Base-Base interactions energy: -271.142 where: short stacking energy: -123.283 Base-Backbone interact. energy: -1.497 local terms energy: -124.755334 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -384.729191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729191 (E_RNA) where: Base-Base interactions energy: -266.706 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.004 local terms energy: -118.018616 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -377.304039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.304039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.304039 (E_RNA) where: Base-Base interactions energy: -256.321 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.615 local terms energy: -120.367333 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -349.674292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.674292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.674292 (E_RNA) where: Base-Base interactions energy: -244.956 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.280 local terms energy: -104.438075 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -28.316 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -326.019864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.019864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019864 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.166 local terms energy: -100.263592 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -25.669 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -302.062898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.062898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.062898 (E_RNA) where: Base-Base interactions energy: -204.446 where: short stacking energy: -87.959 Base-Backbone interact. energy: 1.257 local terms energy: -98.873660 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -12.582 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -231.138933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.138933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.138933 (E_RNA) where: Base-Base interactions energy: -145.704 where: short stacking energy: -62.564 Base-Backbone interact. energy: 0.097 local terms energy: -85.531826 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -16.521 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -211.185240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.185240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.185240 (E_RNA) where: Base-Base interactions energy: -128.392 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.329 local terms energy: -82.464895 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -8.421 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -110.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.727003 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -25.346 Base-Backbone interact. energy: -0.514 local terms energy: -60.977756 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -103.537069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.537069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537069 (E_RNA) where: Base-Base interactions energy: -33.668 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.647 local terms energy: -69.222644 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -390.102939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.102939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102939 (E_RNA) where: Base-Base interactions energy: -259.453 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.170 local terms energy: -130.480033 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -388.184523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.184523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184523 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -121.353 Base-Backbone interact. energy: -0.487 local terms energy: -126.046023 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.629 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -375.724781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.724781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.724781 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.293 local terms energy: -120.753715 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -349.716268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.716268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.716268 (E_RNA) where: Base-Base interactions energy: -240.416 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.288 local terms energy: -109.011840 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -335.828443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.828443 (E_RNA) where: Base-Base interactions energy: -236.887 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.219 local terms energy: -98.721625 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -26.152 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -307.823764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.823764 (E_RNA) where: Base-Base interactions energy: -207.402 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.387 local terms energy: -100.034865 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -243.099806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.099806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.099806 (E_RNA) where: Base-Base interactions energy: -151.661 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.520 local terms energy: -90.918702 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -13.848 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: 207 Temperature: 1.250000 Total energy: -225.807075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.807075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.807075 (E_RNA) where: Base-Base interactions energy: -131.738 where: short stacking energy: -60.268 Base-Backbone interact. energy: -1.560 local terms energy: -92.509519 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -118.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.269677 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -28.460 Base-Backbone interact. energy: -0.387 local terms energy: -72.612203 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -113.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.970470 (E_RNA) where: Base-Base interactions energy: -34.565 where: short stacking energy: -34.665 Base-Backbone interact. energy: -0.244 local terms energy: -79.161510 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -392.372711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.372711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.372711 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.010 local terms energy: -123.817132 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.594 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -386.447040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.447040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.447040 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.116 local terms energy: -123.217872 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.612 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -381.335535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.335535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.335535 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.224 local terms energy: -121.448867 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -350.702518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.702518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.702518 (E_RNA) where: Base-Base interactions energy: -247.352 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.448 local terms energy: -102.902202 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -28.487 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -342.769459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.769459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.769459 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.088 local terms energy: -105.100293 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -300.796932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.796932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.796932 (E_RNA) where: Base-Base interactions energy: -203.675 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.965 local terms energy: -96.157817 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -227.318288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.318288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.318288 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.272 local terms energy: -93.886042 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -175.039547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.039547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.039547 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -55.450 Base-Backbone interact. energy: 2.226 local terms energy: -69.663309 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -126.461561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461561 (E_RNA) where: Base-Base interactions energy: -55.032 where: short stacking energy: -34.684 Base-Backbone interact. energy: -0.340 local terms energy: -71.089104 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -107.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.610187 (E_RNA) where: Base-Base interactions energy: -48.237 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.283 local terms energy: -59.089985 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -392.717176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.717176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.717176 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -118.327 Base-Backbone interact. energy: 0.287 local terms energy: -131.387204 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -364.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709178 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.733 local terms energy: -119.092034 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -377.649750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.649750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.649750 (E_RNA) where: Base-Base interactions energy: -256.174 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.598 local terms energy: -120.878604 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -351.482365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.482365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482365 (E_RNA) where: Base-Base interactions energy: -236.348 where: short stacking energy: -98.200 Base-Backbone interact. energy: 1.487 local terms energy: -116.621547 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -329.188729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.188729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.188729 (E_RNA) where: Base-Base interactions energy: -226.358 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.633 local terms energy: -102.196894 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -300.920733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.920733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.920733 (E_RNA) where: Base-Base interactions energy: -206.329 where: short stacking energy: -85.718 Base-Backbone interact. energy: 0.294 local terms energy: -94.885870 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.281 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -225.636149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.636149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.636149 (E_RNA) where: Base-Base interactions energy: -140.285 where: short stacking energy: -58.348 Base-Backbone interact. energy: -1.664 local terms energy: -83.687036 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -10.261 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -211.073590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.073590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.073590 (E_RNA) where: Base-Base interactions energy: -121.985 where: short stacking energy: -56.096 Base-Backbone interact. energy: 0.338 local terms energy: -89.427061 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -111.997365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997365 (E_RNA) where: Base-Base interactions energy: -41.200 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.193 local terms energy: -70.604317 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -110.921538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.921538 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -35.614 Base-Backbone interact. energy: 0.235 local terms energy: -68.722439 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -391.605237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605237 (E_RNA) where: Base-Base interactions energy: -264.423 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.590 local terms energy: -126.592554 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -38.519 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -352.040030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040030 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.010 local terms energy: -108.263445 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -383.317534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.317534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.317534 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.004 local terms energy: -124.990954 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -348.176837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.176837 (E_RNA) where: Base-Base interactions energy: -230.342 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.287 local terms energy: -117.547340 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -312.068028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.068028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.068028 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.097 local terms energy: -109.538744 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -317.881735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881735 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.395 local terms energy: -98.947123 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -23.854 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: 210 Temperature: 1.200000 Total energy: -229.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.814824 (E_RNA) where: Base-Base interactions energy: -137.662 where: short stacking energy: -59.855 Base-Backbone interact. energy: 0.363 local terms energy: -92.515686 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.701 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -201.865072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.865072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.865072 (E_RNA) where: Base-Base interactions energy: -117.650 where: short stacking energy: -55.855 Base-Backbone interact. energy: -0.645 local terms energy: -83.569976 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -118.231368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231368 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.072 local terms energy: -72.709983 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -5.607 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -109.403121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.403121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403121 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -39.468 Base-Backbone interact. energy: -1.278 local terms energy: -63.319785 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -378.632522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632522 (E_RNA) where: Base-Base interactions energy: -256.523 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.146 local terms energy: -121.963533 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -373.055516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.055516 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.007 local terms energy: -120.404516 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -359.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525747 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.275 local terms energy: -113.408408 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -355.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.119389 (E_RNA) where: Base-Base interactions energy: -253.288 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.730 local terms energy: -101.101672 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -308.606930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.606930 (E_RNA) where: Base-Base interactions energy: -219.299 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.204 local terms energy: -89.104657 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -336.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.945925 (E_RNA) where: Base-Base interactions energy: -243.724 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.232 local terms energy: -92.990097 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -204.211934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.211934 (E_RNA) where: Base-Base interactions energy: -119.493 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.107 local terms energy: -84.611244 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -228.822262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.822262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.822262 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -74.057 Base-Backbone interact. energy: -1.312 local terms energy: -93.300777 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -113.262149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.262149 (E_RNA) where: Base-Base interactions energy: -40.034 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.356 local terms energy: -72.872488 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -99.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.202358 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -23.716 Base-Backbone interact. energy: -0.117 local terms energy: -65.727912 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: 5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -393.406389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.406389 (E_RNA) where: Base-Base interactions energy: -260.068 where: short stacking energy: -111.492 Base-Backbone interact. energy: -2.870 local terms energy: -130.468124 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -397.144460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.144460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.144460 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.062 local terms energy: -133.116448 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -363.380230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.380230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.380230 (E_RNA) where: Base-Base interactions energy: -242.970 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.033 local terms energy: -120.377482 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -347.244684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.244684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244684 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.022 local terms energy: -106.564003 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.119 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -341.347571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.347571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.347571 (E_RNA) where: Base-Base interactions energy: -238.096 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.663 local terms energy: -102.588404 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -319.715621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.715621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.715621 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.711 local terms energy: -106.305248 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -29.810 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: 212 Temperature: 1.200000 Total energy: -227.386292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.386292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.386292 (E_RNA) where: Base-Base interactions energy: -126.614 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.023 local terms energy: -100.748754 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -214.726339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.726339 (E_RNA) where: Base-Base interactions energy: -133.357 where: short stacking energy: -58.258 Base-Backbone interact. energy: -0.497 local terms energy: -80.871551 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -126.340257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.340257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.340257 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -37.011 Base-Backbone interact. energy: 0.067 local terms energy: -78.555841 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -5.386 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -110.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080316 (E_RNA) where: Base-Base interactions energy: -47.359 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.359 local terms energy: -62.361977 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -392.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.131933 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.322 local terms energy: -127.591775 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -385.391304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.391304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.391304 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -118.264 Base-Backbone interact. energy: -1.759 local terms energy: -118.508859 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -378.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.933702 (E_RNA) where: Base-Base interactions energy: -258.265 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.001 local terms energy: -120.667621 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -347.403268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.403268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.403268 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.015 local terms energy: -105.825774 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -334.191485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.191485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.191485 (E_RNA) where: Base-Base interactions energy: -230.787 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.075 local terms energy: -103.330086 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -243.894872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.894872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.894872 (E_RNA) where: Base-Base interactions energy: -142.836 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.931 local terms energy: -100.127681 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -291.965473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.965473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.965473 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.445 local terms energy: -99.410693 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -21.569 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: 213 Temperature: 1.250000 Total energy: -214.757161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.757161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.757161 (E_RNA) where: Base-Base interactions energy: -131.602 where: short stacking energy: -57.108 Base-Backbone interact. energy: 0.043 local terms energy: -83.198501 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -157.665856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.665856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.665856 (E_RNA) where: Base-Base interactions energy: -77.653 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.297 local terms energy: -79.715527 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -5.192 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -103.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740796 (E_RNA) where: Base-Base interactions energy: -30.721 where: short stacking energy: -28.009 Base-Backbone interact. energy: -0.217 local terms energy: -72.803118 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -386.873544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.873544 (E_RNA) where: Base-Base interactions energy: -255.495 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.025 local terms energy: -131.353402 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -374.202699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.202699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.202699 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.024 local terms energy: -119.243624 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -386.918431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.918431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.918431 (E_RNA) where: Base-Base interactions energy: -258.183 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.799 local terms energy: -127.936166 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -346.396612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.396612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.396612 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.407 local terms energy: -107.415942 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -341.907827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.907827 (E_RNA) where: Base-Base interactions energy: -235.203 where: short stacking energy: -98.835 Base-Backbone interact. energy: 3.200 local terms energy: -109.904806 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -225.787983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.787983 (E_RNA) where: Base-Base interactions energy: -136.727 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.034 local terms energy: -89.027527 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -284.399175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.399175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.399175 (E_RNA) where: Base-Base interactions energy: -188.361 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.581 local terms energy: -95.457298 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -21.228 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -230.724394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.724394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.724394 (E_RNA) where: Base-Base interactions energy: -148.791 where: short stacking energy: -62.397 Base-Backbone interact. energy: -0.529 local terms energy: -81.404381 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -13.770 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -103.259651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.259651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.259651 (E_RNA) where: Base-Base interactions energy: -33.027 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.707 local terms energy: -69.526104 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -111.790142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.790142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.790142 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -35.527 Base-Backbone interact. energy: -0.448 local terms energy: -65.804076 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -394.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178544 (E_RNA) where: Base-Base interactions energy: -269.574 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.082 local terms energy: -124.522787 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.332 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -387.029466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029466 (E_RNA) where: Base-Base interactions energy: -262.467 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.499 local terms energy: -124.064229 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -373.001261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.001261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001261 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -113.355 Base-Backbone interact. energy: 0.702 local terms energy: -119.934670 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -334.989124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.989124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.989124 (E_RNA) where: Base-Base interactions energy: -230.803 where: short stacking energy: -87.775 Base-Backbone interact. energy: -0.314 local terms energy: -103.872179 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -335.858510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.858510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.858510 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.038 local terms energy: -110.595239 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -299.315138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315138 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -82.707 Base-Backbone interact. energy: -1.050 local terms energy: -100.699251 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -246.124795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.124795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.124795 (E_RNA) where: Base-Base interactions energy: -157.117 where: short stacking energy: -82.450 Base-Backbone interact. energy: -0.590 local terms energy: -88.417235 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -220.153588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.153588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.153588 (E_RNA) where: Base-Base interactions energy: -136.753 where: short stacking energy: -63.929 Base-Backbone interact. energy: 1.831 local terms energy: -85.230749 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -17.920 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -119.992177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.992177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.992177 (E_RNA) where: Base-Base interactions energy: -55.762 where: short stacking energy: -44.089 Base-Backbone interact. energy: 1.003 local terms energy: -65.233645 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -112.178158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.178158 (E_RNA) where: Base-Base interactions energy: -39.886 where: short stacking energy: -38.794 Base-Backbone interact. energy: -0.703 local terms energy: -71.588586 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -377.889668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.889668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889668 (E_RNA) where: Base-Base interactions energy: -254.057 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.538 local terms energy: -123.294740 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.976 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -386.499771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499771 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -110.428 Base-Backbone interact. energy: 0.248 local terms energy: -124.718193 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -382.335989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.335989 (E_RNA) where: Base-Base interactions energy: -266.020 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.004 local terms energy: -116.311995 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -12.451 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -326.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.284563 (E_RNA) where: Base-Base interactions energy: -220.387 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.528 local terms energy: -105.368791 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -342.122611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.122611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122611 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.072 local terms energy: -115.845159 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -15.346 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -276.839258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.839258 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.515 local terms energy: -83.361511 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -255.380328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.380328 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.151 local terms energy: -90.121446 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -218.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.130773 (E_RNA) where: Base-Base interactions energy: -129.926 where: short stacking energy: -71.143 Base-Backbone interact. energy: -1.217 local terms energy: -86.987624 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -131.558438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.558438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558438 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -37.012 Base-Backbone interact. energy: 2.135 local terms energy: -76.923046 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -106.586438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586438 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -25.045 Base-Backbone interact. energy: 2.588 local terms energy: -64.832647 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -381.952025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.952025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.952025 (E_RNA) where: Base-Base interactions energy: -258.061 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.243 local terms energy: -123.648495 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -386.830075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.830075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.830075 (E_RNA) where: Base-Base interactions energy: -264.706 where: short stacking energy: -121.123 Base-Backbone interact. energy: -0.016 local terms energy: -122.107461 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -384.816426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.816426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816426 (E_RNA) where: Base-Base interactions energy: -254.516 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.254 local terms energy: -130.046359 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -341.327050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327050 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.151 local terms energy: -102.879769 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -318.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.934285 (E_RNA) where: Base-Base interactions energy: -214.582 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.117 local terms energy: -104.235452 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -292.329378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.329378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.329378 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.763 local terms energy: -89.788409 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -258.578393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.578393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.578393 (E_RNA) where: Base-Base interactions energy: -153.472 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.325 local terms energy: -104.780987 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -262.737016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.737016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.737016 (E_RNA) where: Base-Base interactions energy: -162.418 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.237 local terms energy: -100.081580 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -22.145 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -109.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.905656 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -39.284 Base-Backbone interact. energy: 0.442 local terms energy: -71.063131 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -6.302 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -103.319010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.319010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.319010 (E_RNA) where: Base-Base interactions energy: -38.181 where: short stacking energy: -35.691 Base-Backbone interact. energy: 1.071 local terms energy: -66.209204 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -380.100859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.100859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.100859 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.750 local terms energy: -122.011749 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -382.982715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.982715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.982715 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.758 local terms energy: -118.811267 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -380.232054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.232054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232054 (E_RNA) where: Base-Base interactions energy: -250.343 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.589 local terms energy: -129.299695 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -342.340111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340111 (E_RNA) where: Base-Base interactions energy: -222.103 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.042 local terms energy: -120.195035 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -319.791851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.791851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.791851 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.007 local terms energy: -98.786287 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -310.339853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.339853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.339853 (E_RNA) where: Base-Base interactions energy: -215.143 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.706 local terms energy: -94.490771 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -271.551251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.551251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.551251 (E_RNA) where: Base-Base interactions energy: -179.700 where: short stacking energy: -80.465 Base-Backbone interact. energy: 0.722 local terms energy: -92.573132 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -199.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.772512 (E_RNA) where: Base-Base interactions energy: -105.433 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.195 local terms energy: -94.144967 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -12.431 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -120.421553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421553 (E_RNA) where: Base-Base interactions energy: -46.031 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.165 local terms energy: -74.225658 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -5.341 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: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -110.403384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.403384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.403384 (E_RNA) where: Base-Base interactions energy: -41.726 where: short stacking energy: -41.726 Base-Backbone interact. energy: -0.322 local terms energy: -68.355079 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -10.228 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -385.065660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.065660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.065660 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.021 local terms energy: -127.622192 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -381.083478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.083478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083478 (E_RNA) where: Base-Base interactions energy: -254.416 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.580 local terms energy: -126.087866 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -381.821453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.821453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.821453 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.010 local terms energy: -118.710408 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -36.156 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -334.599136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.599136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.599136 (E_RNA) where: Base-Base interactions energy: -229.927 where: short stacking energy: -97.684 Base-Backbone interact. energy: -1.143 local terms energy: -103.529019 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -316.066242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.066242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.066242 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.084 local terms energy: -108.742447 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -310.923780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.923780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.923780 (E_RNA) where: Base-Base interactions energy: -200.211 where: short stacking energy: -95.161 Base-Backbone interact. energy: -1.315 local terms energy: -109.397308 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -241.781251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.781251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.781251 (E_RNA) where: Base-Base interactions energy: -156.973 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.391 local terms energy: -84.417549 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -205.977072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.977072 (E_RNA) where: Base-Base interactions energy: -121.553 where: short stacking energy: -59.524 Base-Backbone interact. energy: 0.319 local terms energy: -84.743227 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -106.652724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.652724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.652724 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.789 local terms energy: -67.377478 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: 1.127 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -101.675118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.675118 (E_RNA) where: Base-Base interactions energy: -28.025 where: short stacking energy: -23.274 Base-Backbone interact. energy: -0.271 local terms energy: -73.378640 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -391.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.581921 (E_RNA) where: Base-Base interactions energy: -265.774 where: short stacking energy: -117.886 Base-Backbone interact. energy: -1.089 local terms energy: -124.718364 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -378.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.138677 (E_RNA) where: Base-Base interactions energy: -256.462 where: short stacking energy: -118.354 Base-Backbone interact. energy: 0.508 local terms energy: -122.185018 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.267 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -380.904351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.904351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.904351 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.487 local terms energy: -128.976797 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -343.526359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526359 (E_RNA) where: Base-Base interactions energy: -238.612 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.016 local terms energy: -104.899204 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -319.709263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.709263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.709263 (E_RNA) where: Base-Base interactions energy: -214.709 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.190 local terms energy: -104.809888 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -307.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.472995 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.669 local terms energy: -107.366150 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -252.212226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.212226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.212226 (E_RNA) where: Base-Base interactions energy: -165.127 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.126 local terms energy: -86.959502 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -219.357786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.357786 (E_RNA) where: Base-Base interactions energy: -142.321 where: short stacking energy: -70.851 Base-Backbone interact. energy: -0.086 local terms energy: -76.951104 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -118.359121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.359121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.359121 (E_RNA) where: Base-Base interactions energy: -44.102 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.011 local terms energy: -74.246565 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 0.135 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: 220 Temperature: 1.350000 Total energy: -101.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.523265 (E_RNA) where: Base-Base interactions energy: -38.481 where: short stacking energy: -26.089 Base-Backbone interact. energy: 2.936 local terms energy: -65.978528 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -9.678 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: 221 Temperature: 0.900000 Total energy: -386.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394360 (E_RNA) where: Base-Base interactions energy: -261.369 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.733 local terms energy: -124.291848 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.546 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -394.378340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.378340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.378340 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.269 local terms energy: -134.338945 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -378.335074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335074 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.025 local terms energy: -126.143602 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -335.603267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.603267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.603267 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -92.512 Base-Backbone interact. energy: -0.458 local terms energy: -109.682912 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -323.326849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.326849 (E_RNA) where: Base-Base interactions energy: -223.410 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.104 local terms energy: -99.812968 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -303.633704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.633704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.633704 (E_RNA) where: Base-Base interactions energy: -198.314 where: short stacking energy: -86.801 Base-Backbone interact. energy: -0.020 local terms energy: -105.299636 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -257.073121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073121 (E_RNA) where: Base-Base interactions energy: -161.088 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.243 local terms energy: -95.741968 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -8.891 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -228.505378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.505378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.505378 (E_RNA) where: Base-Base interactions energy: -142.679 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.359 local terms energy: -85.467349 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -118.227529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.227529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.227529 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -25.472 Base-Backbone interact. energy: 1.084 local terms energy: -63.084322 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -9.699 flat angles P-C4'-P energy: -11.809 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -102.193777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.193777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.193777 (E_RNA) where: Base-Base interactions energy: -34.020 where: short stacking energy: -23.364 Base-Backbone interact. energy: -1.514 local terms energy: -66.660333 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -407.523917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.523917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.523917 (E_RNA) where: Base-Base interactions energy: -277.473 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.380 local terms energy: -129.671251 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.802 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -377.765972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.765972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.765972 (E_RNA) where: Base-Base interactions energy: -255.021 where: short stacking energy: -111.099 Base-Backbone interact. energy: -1.499 local terms energy: -121.246841 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.587 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -383.547250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.547250 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.527 local terms energy: -119.489712 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -336.968245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.968245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.968245 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.147 local terms energy: -106.626316 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -317.640117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.640117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.640117 (E_RNA) where: Base-Base interactions energy: -219.815 where: short stacking energy: -96.780 Base-Backbone interact. energy: 1.392 local terms energy: -99.216898 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -324.213840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.213840 (E_RNA) where: Base-Base interactions energy: -222.480 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.364 local terms energy: -101.369609 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -29.314 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: 222 Temperature: 1.200000 Total energy: -268.637731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.637731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.637731 (E_RNA) where: Base-Base interactions energy: -170.102 where: short stacking energy: -75.331 Base-Backbone interact. energy: -1.882 local terms energy: -96.653486 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -280.641741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.641741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.641741 (E_RNA) where: Base-Base interactions energy: -184.137 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.005 local terms energy: -96.500604 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -116.873433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.873433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.873433 (E_RNA) where: Base-Base interactions energy: -50.662 where: short stacking energy: -33.084 Base-Backbone interact. energy: -0.016 local terms energy: -66.194516 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -108.651398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.651398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651398 (E_RNA) where: Base-Base interactions energy: -49.273 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.453 local terms energy: -58.925200 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -395.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.262775 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -110.742 Base-Backbone interact. energy: -0.001 local terms energy: -138.864559 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -393.845949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.845949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.845949 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -115.395 Base-Backbone interact. energy: 1.117 local terms energy: -127.451049 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -374.737837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.737837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.737837 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.216 local terms energy: -122.565418 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.407 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -337.395549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.395549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.395549 (E_RNA) where: Base-Base interactions energy: -227.411 where: short stacking energy: -95.731 Base-Backbone interact. energy: -0.254 local terms energy: -109.730396 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -323.270193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.270193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.270193 (E_RNA) where: Base-Base interactions energy: -224.301 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.238 local terms energy: -98.730469 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -28.137 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -319.257187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.257187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.257187 (E_RNA) where: Base-Base interactions energy: -221.815 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.101 local terms energy: -97.340667 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -25.400 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -272.218798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.218798 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.400 local terms energy: -100.631469 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -22.692 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -255.933386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.933386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.933386 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.002 local terms energy: -79.277889 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -17.825 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -106.455565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.455565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455565 (E_RNA) where: Base-Base interactions energy: -39.999 where: short stacking energy: -38.608 Base-Backbone interact. energy: 1.183 local terms energy: -67.639061 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -110.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.381724 (E_RNA) where: Base-Base interactions energy: -39.798 where: short stacking energy: -31.647 Base-Backbone interact. energy: -0.107 local terms energy: -70.477184 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -389.066350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.066350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.066350 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -118.579 Base-Backbone interact. energy: 0.434 local terms energy: -127.326732 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -21.672 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -383.658017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.658017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.658017 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.331 local terms energy: -122.229294 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -375.114973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114973 (E_RNA) where: Base-Base interactions energy: -245.877 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.005 local terms energy: -129.232570 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.295 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -342.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.062579 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.575 local terms energy: -110.528683 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -331.878073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.878073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.878073 (E_RNA) where: Base-Base interactions energy: -219.328 where: short stacking energy: -88.316 Base-Backbone interact. energy: -0.141 local terms energy: -112.408863 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -317.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.697712 (E_RNA) where: Base-Base interactions energy: -220.520 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.071 local terms energy: -97.106956 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -28.308 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -278.475893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.475893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.475893 (E_RNA) where: Base-Base interactions energy: -183.087 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.507 local terms energy: -94.881590 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -20.659 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: 224 Temperature: 1.250000 Total energy: -254.725604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.725604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.725604 (E_RNA) where: Base-Base interactions energy: -163.994 where: short stacking energy: -78.770 Base-Backbone interact. energy: 1.275 local terms energy: -92.006448 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -106.444623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.444623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.444623 (E_RNA) where: Base-Base interactions energy: -45.865 where: short stacking energy: -42.316 Base-Backbone interact. energy: 2.699 local terms energy: -63.278257 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: 0.400 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -113.674858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.674858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.674858 (E_RNA) where: Base-Base interactions energy: -48.425 where: short stacking energy: -37.101 Base-Backbone interact. energy: -0.963 local terms energy: -64.286918 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -14.230 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -392.571013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.571013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.571013 (E_RNA) where: Base-Base interactions energy: -258.341 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.025 local terms energy: -134.204885 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.912 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -375.090723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090723 (E_RNA) where: Base-Base interactions energy: -252.617 where: short stacking energy: -113.745 Base-Backbone interact. energy: 0.659 local terms energy: -123.132420 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -375.046839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.046839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.046839 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.005 local terms energy: -120.540213 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -324.662539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.662539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.662539 (E_RNA) where: Base-Base interactions energy: -214.569 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.327 local terms energy: -109.765906 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -305.999874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.999874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.999874 (E_RNA) where: Base-Base interactions energy: -192.515 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.047 local terms energy: -113.437416 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -26.777 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -312.307874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.307874 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.083 local terms energy: -100.316653 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -249.780352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.780352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.780352 (E_RNA) where: Base-Base interactions energy: -154.434 where: short stacking energy: -68.330 Base-Backbone interact. energy: 0.530 local terms energy: -95.875954 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -233.071083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.071083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.071083 (E_RNA) where: Base-Base interactions energy: -140.335 where: short stacking energy: -61.638 Base-Backbone interact. energy: -0.753 local terms energy: -91.982407 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -19.570 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -113.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.754614 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -41.847 Base-Backbone interact. energy: -0.458 local terms energy: -69.230226 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -2.772 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -108.254099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.254099 (E_RNA) where: Base-Base interactions energy: -31.205 where: short stacking energy: -30.629 Base-Backbone interact. energy: -0.422 local terms energy: -76.626660 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -4.108 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -386.560080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560080 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.133 local terms energy: -134.321074 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -387.813534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813534 (E_RNA) where: Base-Base interactions energy: -267.675 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.058 local terms energy: -120.081275 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -340.406692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.406692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.406692 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.586 local terms energy: -106.566173 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -373.244557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.244557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.244557 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.003 local terms energy: -130.371383 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -318.602656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.602656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.602656 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -105.822 Base-Backbone interact. energy: -0.054 local terms energy: -108.636860 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -324.948523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.948523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.948523 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.711 local terms energy: -106.656349 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -257.499202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.499202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.499202 (E_RNA) where: Base-Base interactions energy: -164.004 where: short stacking energy: -72.265 Base-Backbone interact. energy: -1.062 local terms energy: -92.433379 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -218.654685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654685 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.111 local terms energy: -84.279331 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -15.005 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: 226 Temperature: 1.300000 Total energy: -109.154822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154822 (E_RNA) where: Base-Base interactions energy: -38.806 where: short stacking energy: -37.398 Base-Backbone interact. energy: -0.975 local terms energy: -69.373310 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -11.567 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -111.112183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.112183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.112183 (E_RNA) where: Base-Base interactions energy: -38.706 where: short stacking energy: -37.831 Base-Backbone interact. energy: -0.638 local terms energy: -71.767811 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -401.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.729695 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.296 local terms energy: -131.566759 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -350.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.341034 (E_RNA) where: Base-Base interactions energy: -246.846 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.482 local terms energy: -103.013352 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -380.610059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.610059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.610059 (E_RNA) where: Base-Base interactions energy: -261.635 where: short stacking energy: -107.775 Base-Backbone interact. energy: -0.636 local terms energy: -118.339514 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.026 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -378.237725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.237725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.237725 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.477 local terms energy: -117.574921 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -303.087653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.087653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.087653 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.792 local terms energy: -102.582885 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -319.731974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731974 (E_RNA) where: Base-Base interactions energy: -214.211 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.017 local terms energy: -105.504720 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -240.431579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.431579 (E_RNA) where: Base-Base interactions energy: -151.332 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.089 local terms energy: -89.010121 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.518 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -234.475547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.475547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.475547 (E_RNA) where: Base-Base interactions energy: -146.526 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.163 local terms energy: -87.786524 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -120.193829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.193829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.193829 (E_RNA) where: Base-Base interactions energy: -46.813 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.547 local terms energy: -72.833972 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -18.734 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -108.586288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.586288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.586288 (E_RNA) where: Base-Base interactions energy: -35.904 where: short stacking energy: -35.901 Base-Backbone interact. energy: -0.170 local terms energy: -72.512692 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -392.421510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.421510 (E_RNA) where: Base-Base interactions energy: -266.994 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.001 local terms energy: -125.425932 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -38.665 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -366.714462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.714462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.714462 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -99.276 Base-Backbone interact. energy: -1.355 local terms energy: -115.231386 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.766 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: 228 Temperature: 1.000000 Total energy: -379.839856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.839856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.839856 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.162 local terms energy: -119.382234 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.829 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -369.598542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.598542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.598542 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.269 local terms energy: -126.584073 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -321.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090096 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.340 local terms energy: -112.315491 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -27.136 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -275.749777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.749777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.749777 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -63.763 Base-Backbone interact. energy: -0.356 local terms energy: -84.802348 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -14.384 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -229.870048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.870048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.870048 (E_RNA) where: Base-Base interactions energy: -148.071 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.393 local terms energy: -81.405591 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -260.298332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298332 (E_RNA) where: Base-Base interactions energy: -168.708 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.950 local terms energy: -90.640260 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -110.393088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.393088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393088 (E_RNA) where: Base-Base interactions energy: -44.598 where: short stacking energy: -38.883 Base-Backbone interact. energy: 0.249 local terms energy: -66.044244 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -105.192692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.192692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.192692 (E_RNA) where: Base-Base interactions energy: -35.036 where: short stacking energy: -26.641 Base-Backbone interact. energy: -0.127 local terms energy: -70.029762 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -396.170796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.170796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.170796 (E_RNA) where: Base-Base interactions energy: -269.945 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.017 local terms energy: -126.208462 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -17.842 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: 229 Temperature: 0.950000 Total energy: -378.276131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.276131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276131 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.001 local terms energy: -119.887167 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -32.682 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -343.932740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.932740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.932740 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.412 local terms energy: -101.127429 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -367.395464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.395464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.395464 (E_RNA) where: Base-Base interactions energy: -255.007 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.630 local terms energy: -111.758887 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -310.116742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.116742 (E_RNA) where: Base-Base interactions energy: -204.797 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.051 local terms energy: -105.268389 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -270.212297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.212297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.212297 (E_RNA) where: Base-Base interactions energy: -179.503 where: short stacking energy: -69.695 Base-Backbone interact. energy: -1.167 local terms energy: -89.542351 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.137 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -260.476901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.476901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.476901 (E_RNA) where: Base-Base interactions energy: -167.008 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.139 local terms energy: -93.329953 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -20.487 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -115.913633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.913633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.913633 (E_RNA) where: Base-Base interactions energy: -41.744 where: short stacking energy: -33.752 Base-Backbone interact. energy: -1.206 local terms energy: -72.963572 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -15.390 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -248.059710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.059710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.059710 (E_RNA) where: Base-Base interactions energy: -165.379 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.278 local terms energy: -82.402054 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -114.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.543441 (E_RNA) where: Base-Base interactions energy: -43.574 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.855 local terms energy: -70.114490 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -392.687217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.687217 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.449 local terms energy: -126.724544 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -35.364 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -377.362399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.362399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.362399 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.103 local terms energy: -127.313649 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -378.322475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.322475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322475 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.002 local terms energy: -125.358563 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.129 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -342.209309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.209309 (E_RNA) where: Base-Base interactions energy: -236.667 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.084 local terms energy: -105.458332 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -320.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.346254 (E_RNA) where: Base-Base interactions energy: -216.377 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.122 local terms energy: -103.847383 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -278.293789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.293789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.293789 (E_RNA) where: Base-Base interactions energy: -178.635 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.272 local terms energy: -99.386995 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -242.132669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.132669 (E_RNA) where: Base-Base interactions energy: -149.654 where: short stacking energy: -68.583 Base-Backbone interact. energy: 1.237 local terms energy: -93.715112 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -128.640677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.640677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.640677 (E_RNA) where: Base-Base interactions energy: -64.369 where: short stacking energy: -41.654 Base-Backbone interact. energy: -0.487 local terms energy: -63.784459 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -233.636866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.636866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.636866 (E_RNA) where: Base-Base interactions energy: -149.426 where: short stacking energy: -62.008 Base-Backbone interact. energy: 0.374 local terms energy: -84.584417 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -125.937405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.937405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.937405 (E_RNA) where: Base-Base interactions energy: -52.918 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.172 local terms energy: -72.847117 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -378.324972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.324972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.324972 (E_RNA) where: Base-Base interactions energy: -257.345 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.002 local terms energy: -120.978005 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -380.798035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.798035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.798035 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -120.438 Base-Backbone interact. energy: -0.006 local terms energy: -127.654693 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -378.085585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085585 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.003 local terms energy: -112.355871 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -336.496971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.496971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.496971 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.153 local terms energy: -103.487476 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -28.482 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -340.522115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.522115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.522115 (E_RNA) where: Base-Base interactions energy: -229.389 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.116 local terms energy: -111.017312 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -285.537636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.537636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.537636 (E_RNA) where: Base-Base interactions energy: -190.972 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.357 local terms energy: -94.209055 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -19.193 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -264.234439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.234439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.234439 (E_RNA) where: Base-Base interactions energy: -163.791 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.117 local terms energy: -100.325797 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -25.456 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: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -241.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456449 (E_RNA) where: Base-Base interactions energy: -150.017 where: short stacking energy: -64.850 Base-Backbone interact. energy: -0.880 local terms energy: -90.558654 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -144.635668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.635668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635668 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.101 local terms energy: -86.210648 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -105.898870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.898870 (E_RNA) where: Base-Base interactions energy: -41.442 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.199 local terms energy: -64.257881 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -4.151 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -389.150019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.150019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.150019 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.520 local terms energy: -123.816184 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -383.628035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.628035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.628035 (E_RNA) where: Base-Base interactions energy: -263.005 where: short stacking energy: -117.468 Base-Backbone interact. energy: 0.423 local terms energy: -121.045798 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -372.190800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.190800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190800 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.217 local terms energy: -117.797250 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.374 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -345.525641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.525641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.525641 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.424 local terms energy: -112.259462 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -33.209 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -323.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.861525 (E_RNA) where: Base-Base interactions energy: -216.890 where: short stacking energy: -87.236 Base-Backbone interact. energy: 0.087 local terms energy: -107.058610 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -25.638 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -277.410031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.410031 (E_RNA) where: Base-Base interactions energy: -175.781 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.299 local terms energy: -101.329963 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -21.985 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: 232 Temperature: 1.200000 Total energy: -250.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.857156 (E_RNA) where: Base-Base interactions energy: -163.787 where: short stacking energy: -79.973 Base-Backbone interact. energy: 0.085 local terms energy: -87.155507 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -265.078483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.078483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.078483 (E_RNA) where: Base-Base interactions energy: -173.279 where: short stacking energy: -75.493 Base-Backbone interact. energy: 3.793 local terms energy: -95.592366 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -16.662 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -119.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.711334 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -40.637 Base-Backbone interact. energy: 2.273 local terms energy: -79.182650 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -112.604081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.604081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.604081 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -38.017 Base-Backbone interact. energy: -1.711 local terms energy: -68.744410 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -395.345811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.345811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.345811 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.420 local terms energy: -127.725806 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -395.072690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072690 (E_RNA) where: Base-Base interactions energy: -271.076 where: short stacking energy: -121.458 Base-Backbone interact. energy: -2.155 local terms energy: -121.842148 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -377.242531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.242531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242531 (E_RNA) where: Base-Base interactions energy: -261.859 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.452 local terms energy: -114.931609 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -339.856343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.856343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.856343 (E_RNA) where: Base-Base interactions energy: -234.485 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.954 local terms energy: -104.417040 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -328.695786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.695786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.695786 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.962 local terms energy: -94.105548 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -253.642542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.642542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.642542 (E_RNA) where: Base-Base interactions energy: -155.351 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.773 local terms energy: -97.518441 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -275.415566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.415566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.415566 (E_RNA) where: Base-Base interactions energy: -171.718 where: short stacking energy: -75.637 Base-Backbone interact. energy: -2.373 local terms energy: -101.324308 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -21.864 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: 233 Temperature: 1.250000 Total energy: -245.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.765491 (E_RNA) where: Base-Base interactions energy: -158.290 where: short stacking energy: -70.692 Base-Backbone interact. energy: -2.149 local terms energy: -85.326347 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -18.039 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: 233 Temperature: 1.300000 Total energy: -117.339314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.339314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.339314 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.347 local terms energy: -82.247114 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -104.377168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377168 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.064 local terms energy: -68.465041 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -387.230228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.230228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.230228 (E_RNA) where: Base-Base interactions energy: -260.323 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.322 local terms energy: -126.584832 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -377.487259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.487259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.487259 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -111.598 Base-Backbone interact. energy: 0.024 local terms energy: -117.860703 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -348.173015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.173015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.173015 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -96.666 Base-Backbone interact. energy: -0.191 local terms energy: -111.264053 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -362.751106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.751106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.751106 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.205 local terms energy: -113.581041 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -346.142903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.142903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.142903 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -93.142 Base-Backbone interact. energy: 0.049 local terms energy: -105.389689 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -263.595030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.595030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.595030 (E_RNA) where: Base-Base interactions energy: -170.248 where: short stacking energy: -81.281 Base-Backbone interact. energy: 0.548 local terms energy: -93.895031 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -225.273968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.273968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.273968 (E_RNA) where: Base-Base interactions energy: -145.500 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.124 local terms energy: -79.649640 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -255.102609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.102609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.102609 (E_RNA) where: Base-Base interactions energy: -165.832 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.419 local terms energy: -88.851355 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -119.642891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.642891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.642891 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -45.961 Base-Backbone interact. energy: -0.220 local terms energy: -66.358783 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -5.790 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -105.893212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893212 (E_RNA) where: Base-Base interactions energy: -45.349 where: short stacking energy: -24.828 Base-Backbone interact. energy: -0.277 local terms energy: -60.267562 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -386.882187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.882187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.882187 (E_RNA) where: Base-Base interactions energy: -256.872 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.011 local terms energy: -129.998837 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -38.127 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -391.872770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.872770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872770 (E_RNA) where: Base-Base interactions energy: -264.042 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.011 local terms energy: -127.819947 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.529 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -347.850732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.850732 (E_RNA) where: Base-Base interactions energy: -237.827 where: short stacking energy: -93.442 Base-Backbone interact. energy: -0.630 local terms energy: -109.394196 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -348.543850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.543850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.543850 (E_RNA) where: Base-Base interactions energy: -232.918 where: short stacking energy: -98.742 Base-Backbone interact. energy: -2.594 local terms energy: -113.032021 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -367.405031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405031 (E_RNA) where: Base-Base interactions energy: -254.811 where: short stacking energy: -112.050 Base-Backbone interact. energy: 0.632 local terms energy: -113.226365 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -261.280229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.280229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.280229 (E_RNA) where: Base-Base interactions energy: -171.425 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.298 local terms energy: -89.557277 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -222.548542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.548542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.548542 (E_RNA) where: Base-Base interactions energy: -140.011 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.308 local terms energy: -82.229149 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -13.512 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -237.867027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.867027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.867027 (E_RNA) where: Base-Base interactions energy: -153.617 where: short stacking energy: -68.051 Base-Backbone interact. energy: -0.381 local terms energy: -83.869081 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -113.580081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.580081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.580081 (E_RNA) where: Base-Base interactions energy: -48.691 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.118 local terms energy: -64.770593 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -122.350041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.350041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.350041 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -43.887 Base-Backbone interact. energy: 2.867 local terms energy: -81.329581 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -6.225 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -382.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736583 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.656 local terms energy: -117.806746 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -396.199973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.199973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199973 (E_RNA) where: Base-Base interactions energy: -269.338 where: short stacking energy: -122.333 Base-Backbone interact. energy: -1.193 local terms energy: -125.669624 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -353.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.781571 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.040 local terms energy: -109.568857 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -30.721 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: 236 Temperature: 1.050000 Total energy: -342.656633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.656633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.656633 (E_RNA) where: Base-Base interactions energy: -229.559 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.225 local terms energy: -112.873039 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -359.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.041083 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.252 local terms energy: -118.447926 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -272.124115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.124115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.124115 (E_RNA) where: Base-Base interactions energy: -174.507 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.442 local terms energy: -97.174965 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -267.866045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.866045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.866045 (E_RNA) where: Base-Base interactions energy: -173.392 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.222 local terms energy: -94.252600 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -16.708 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -222.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.181355 (E_RNA) where: Base-Base interactions energy: -141.543 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.151 local terms energy: -80.487250 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -6.723 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -107.823182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823182 (E_RNA) where: Base-Base interactions energy: -36.178 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.269 local terms energy: -71.377128 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -113.420674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.420674 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -38.752 Base-Backbone interact. energy: -0.327 local terms energy: -74.342418 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -389.870450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.870450 (E_RNA) where: Base-Base interactions energy: -260.704 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.551 local terms energy: -128.615401 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -389.937592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.937592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.937592 (E_RNA) where: Base-Base interactions energy: -269.647 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.059 local terms energy: -120.231621 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -357.245813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.245813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.245813 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.137 local terms energy: -113.463634 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -33.311 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -368.786712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.786712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.786712 (E_RNA) where: Base-Base interactions energy: -248.862 where: short stacking energy: -107.056 Base-Backbone interact. energy: -0.268 local terms energy: -119.656235 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -335.915565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.915565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.915565 (E_RNA) where: Base-Base interactions energy: -225.628 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.488 local terms energy: -109.799418 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -298.082945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.082945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.082945 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -84.754 Base-Backbone interact. energy: 1.748 local terms energy: -101.089723 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -24.487 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -245.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.547757 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.101 local terms energy: -90.208963 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -204.953328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.953328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.953328 (E_RNA) where: Base-Base interactions energy: -128.003 where: short stacking energy: -64.622 Base-Backbone interact. energy: -1.101 local terms energy: -75.849321 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -111.844735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.844735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.844735 (E_RNA) where: Base-Base interactions energy: -39.550 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.672 local terms energy: -71.622329 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -0.886 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -105.617536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.617536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.617536 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -28.311 Base-Backbone interact. energy: -0.440 local terms energy: -64.803940 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -397.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.546951 (E_RNA) where: Base-Base interactions energy: -267.147 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.416 local terms energy: -129.984393 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -35.951 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -380.490410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.490410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.490410 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -118.636 Base-Backbone interact. energy: -0.657 local terms energy: -125.461797 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.808 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -386.977018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.977018 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.015 local terms energy: -120.770660 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -357.041729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041729 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.095 local terms energy: -111.584429 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -329.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.361106 (E_RNA) where: Base-Base interactions energy: -220.478 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.302 local terms energy: -108.581089 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -24.450 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -300.597531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.597531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.597531 (E_RNA) where: Base-Base interactions energy: -205.691 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.119 local terms energy: -94.787654 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -257.254667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.254667 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.518 local terms energy: -87.806359 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -25.702 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -215.222220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.222220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.222220 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -62.040 Base-Backbone interact. energy: -1.956 local terms energy: -89.076320 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -121.648103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.648103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.648103 (E_RNA) where: Base-Base interactions energy: -46.645 where: short stacking energy: -26.820 Base-Backbone interact. energy: -0.253 local terms energy: -74.749284 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -4.719 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -100.652057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.652057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.652057 (E_RNA) where: Base-Base interactions energy: -33.113 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.239 local terms energy: -67.299825 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -387.410169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.410169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.410169 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.243 local terms energy: -128.763305 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -390.802496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.802496 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.078 local terms energy: -129.628386 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -374.178553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.178553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178553 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.873 local terms energy: -121.704075 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -357.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.068872 (E_RNA) where: Base-Base interactions energy: -249.078 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.368 local terms energy: -107.622701 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -29.999 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -338.635858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.635858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.635858 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.200 local terms energy: -110.306814 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -26.507 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -304.451968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.451968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.451968 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.194 local terms energy: -97.781456 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -273.405877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.405877 (E_RNA) where: Base-Base interactions energy: -174.295 where: short stacking energy: -85.110 Base-Backbone interact. energy: 0.638 local terms energy: -99.748718 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -24.254 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -254.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.592155 (E_RNA) where: Base-Base interactions energy: -172.217 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.673 local terms energy: -81.702815 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -18.723 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: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -127.332784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.332784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.332784 (E_RNA) where: Base-Base interactions energy: -54.891 where: short stacking energy: -38.348 Base-Backbone interact. energy: 0.475 local terms energy: -72.916384 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -1.746 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -108.309219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.309219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.309219 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.288 local terms energy: -66.264054 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.710 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -393.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.304802 (E_RNA) where: Base-Base interactions energy: -270.777 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.241 local terms energy: -122.286758 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -39.158 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -391.637920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.637920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.637920 (E_RNA) where: Base-Base interactions energy: -276.091 where: short stacking energy: -126.990 Base-Backbone interact. energy: 1.297 local terms energy: -116.844020 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.789 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -391.125153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.125153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125153 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.199 local terms energy: -122.201730 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -338.983273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.983273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.983273 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -97.704 Base-Backbone interact. energy: -0.140 local terms energy: -109.309920 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -314.976405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.976405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.976405 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.107 local terms energy: -101.390405 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -22.786 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -326.349289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.349289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.349289 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.575 local terms energy: -104.974591 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -287.548153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.548153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.548153 (E_RNA) where: Base-Base interactions energy: -184.257 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.215 local terms energy: -103.075962 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -249.488023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.488023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.488023 (E_RNA) where: Base-Base interactions energy: -149.974 where: short stacking energy: -75.386 Base-Backbone interact. energy: -0.057 local terms energy: -99.456972 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -117.636631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.636631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.636631 (E_RNA) where: Base-Base interactions energy: -52.085 where: short stacking energy: -39.033 Base-Backbone interact. energy: -0.158 local terms energy: -65.394297 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -107.645141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.645141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.645141 (E_RNA) where: Base-Base interactions energy: -43.643 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.352 local terms energy: -63.650455 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 1.885 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -388.269639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.269639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.269639 (E_RNA) where: Base-Base interactions energy: -259.974 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.009 local terms energy: -128.287279 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -388.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577138 (E_RNA) where: Base-Base interactions energy: -266.371 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.597 local terms energy: -121.609657 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -373.772802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.772802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772802 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.004 local terms energy: -118.360816 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -323.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.475757 (E_RNA) where: Base-Base interactions energy: -222.025 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.340 local terms energy: -101.110931 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -23.807 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -323.919461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.919461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919461 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -88.386 Base-Backbone interact. energy: 0.611 local terms energy: -97.248610 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.443 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -318.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311629 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.015 local terms energy: -100.575299 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.765 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -304.274046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.274046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.274046 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.304 local terms energy: -92.275760 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -28.585 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -204.274486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.274486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274486 (E_RNA) where: Base-Base interactions energy: -120.659 where: short stacking energy: -52.199 Base-Backbone interact. energy: -0.273 local terms energy: -83.342912 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -8.892 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: 241 Temperature: 1.300000 Total energy: -116.596216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.596216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.596216 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -41.395 Base-Backbone interact. energy: -0.125 local terms energy: -70.991348 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -7.833 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -113.595926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.595926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.595926 (E_RNA) where: Base-Base interactions energy: -41.879 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.914 local terms energy: -70.803588 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -399.076555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076555 (E_RNA) where: Base-Base interactions energy: -275.224 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.218 local terms energy: -123.633959 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -388.175248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175248 (E_RNA) where: Base-Base interactions energy: -265.792 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.844 local terms energy: -121.539152 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -379.467218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.467218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.467218 (E_RNA) where: Base-Base interactions energy: -247.898 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.064 local terms energy: -131.505184 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.817 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -330.012042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.012042 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.675 local terms energy: -102.906095 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -338.482801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.482801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482801 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -95.027 Base-Backbone interact. energy: 0.404 local terms energy: -97.795793 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -303.389213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.389213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.389213 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.265 local terms energy: -87.942247 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.289 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -303.545911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.545911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.545911 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.314 local terms energy: -93.633854 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -22.465 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -202.924567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.924567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.924567 (E_RNA) where: Base-Base interactions energy: -124.215 where: short stacking energy: -50.963 Base-Backbone interact. energy: 0.204 local terms energy: -78.913302 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -106.102507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.102507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.102507 (E_RNA) where: Base-Base interactions energy: -41.440 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.714 local terms energy: -63.948438 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -0.668 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: 242 Temperature: 1.350000 Total energy: -117.624278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.624278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.624278 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.533 Base-Backbone interact. energy: 1.428 local terms energy: -82.406705 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -7.624 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -399.840259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.840259 (E_RNA) where: Base-Base interactions energy: -273.358 where: short stacking energy: -127.888 Base-Backbone interact. energy: 0.556 local terms energy: -127.038808 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -386.349470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.349470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.349470 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.490 local terms energy: -123.344761 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -13.000 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: 243 Temperature: 1.000000 Total energy: -377.325595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.325595 (E_RNA) where: Base-Base interactions energy: -257.139 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.027 local terms energy: -120.158965 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -15.262 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -354.869904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.869904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869904 (E_RNA) where: Base-Base interactions energy: -244.261 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.007 local terms energy: -110.601440 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.375 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -325.003126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.003126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003126 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -84.499 Base-Backbone interact. energy: 0.303 local terms energy: -105.213225 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -322.145945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.145945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.145945 (E_RNA) where: Base-Base interactions energy: -222.681 where: short stacking energy: -87.099 Base-Backbone interact. energy: -2.409 local terms energy: -97.055853 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -271.517442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.517442 (E_RNA) where: Base-Base interactions energy: -161.408 where: short stacking energy: -72.076 Base-Backbone interact. energy: -0.541 local terms energy: -109.569019 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -19.666 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: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -196.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.458397 (E_RNA) where: Base-Base interactions energy: -110.203 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.062 local terms energy: -86.193785 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -121.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.247064 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -33.245 Base-Backbone interact. energy: 1.086 local terms energy: -66.869863 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -122.712594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.712594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.712594 (E_RNA) where: Base-Base interactions energy: -58.135 where: short stacking energy: -12.057 Base-Backbone interact. energy: -0.041 local terms energy: -64.537415 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -17.993 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: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -388.307554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307554 (E_RNA) where: Base-Base interactions energy: -259.357 where: short stacking energy: -117.061 Base-Backbone interact. energy: -0.196 local terms energy: -128.754384 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -384.926966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.926966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.926966 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -112.207 Base-Backbone interact. energy: -1.110 local terms energy: -120.493910 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.239 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: 244 Temperature: 1.000000 Total energy: -376.728052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728052 (E_RNA) where: Base-Base interactions energy: -256.810 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.002 local terms energy: -119.915915 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.948 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -351.874009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.874009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.874009 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.694 local terms energy: -116.503625 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -337.814631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.814631 (E_RNA) where: Base-Base interactions energy: -226.573 where: short stacking energy: -93.757 Base-Backbone interact. energy: -1.172 local terms energy: -110.069528 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -317.497298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.497298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.497298 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.916 local terms energy: -106.385645 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -272.894587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.894587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.894587 (E_RNA) where: Base-Base interactions energy: -178.369 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.035 local terms energy: -94.490550 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -193.443070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.443070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443070 (E_RNA) where: Base-Base interactions energy: -114.593 where: short stacking energy: -58.865 Base-Backbone interact. energy: -0.478 local terms energy: -78.372561 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -121.766259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.766259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.766259 (E_RNA) where: Base-Base interactions energy: -56.233 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.242 local terms energy: -65.291405 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -101.077569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.077569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077569 (E_RNA) where: Base-Base interactions energy: -37.526 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.636 local terms energy: -62.915548 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -13.772 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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -398.470132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.470132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.470132 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -127.478 Base-Backbone interact. energy: -1.860 local terms energy: -123.516113 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -16.960 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: 245 Temperature: 0.950000 Total energy: -368.231201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.231201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231201 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.019 local terms energy: -123.532489 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -389.465731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.465731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.465731 (E_RNA) where: Base-Base interactions energy: -261.321 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.000 local terms energy: -128.144683 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -343.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.945400 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.296 local terms energy: -104.299926 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -333.839924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.839924 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -102.762 Base-Backbone interact. energy: 1.911 local terms energy: -107.258547 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -317.763302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.763302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.763302 (E_RNA) where: Base-Base interactions energy: -209.699 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.474 local terms energy: -107.589823 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -259.039705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.039705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.039705 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.250 local terms energy: -84.498749 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -216.511624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.511624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.511624 (E_RNA) where: Base-Base interactions energy: -126.955 where: short stacking energy: -52.510 Base-Backbone interact. energy: -0.265 local terms energy: -89.291309 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -115.375775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.375775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.375775 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -28.697 Base-Backbone interact. energy: -1.038 local terms energy: -78.699637 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -119.542735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.542735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.542735 (E_RNA) where: Base-Base interactions energy: -56.409 where: short stacking energy: -52.837 Base-Backbone interact. energy: -0.509 local terms energy: -62.624774 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -389.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.576655 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -115.694 Base-Backbone interact. energy: -2.459 local terms energy: -125.345801 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.472 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -379.158262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.158262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.158262 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.010 local terms energy: -120.529698 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -348.288466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.288466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.288466 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -97.821 Base-Backbone interact. energy: -1.455 local terms energy: -112.803654 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -372.497326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.497326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.497326 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.402 local terms energy: -117.051010 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -326.267479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.267479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.267479 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.497 local terms energy: -99.578816 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -22.465 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: 246 Temperature: 1.150000 Total energy: -323.678136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.678136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.678136 (E_RNA) where: Base-Base interactions energy: -220.431 where: short stacking energy: -92.935 Base-Backbone interact. energy: -1.214 local terms energy: -102.033295 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -214.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.477151 (E_RNA) where: Base-Base interactions energy: -118.499 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.162 local terms energy: -95.816309 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -219.919478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.919478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.919478 (E_RNA) where: Base-Base interactions energy: -136.048 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.166 local terms energy: -83.704864 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -117.743207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.743207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.743207 (E_RNA) where: Base-Base interactions energy: -45.300 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.420 local terms energy: -72.023252 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -112.053529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.053529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.053529 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -36.447 Base-Backbone interact. energy: 0.899 local terms energy: -76.441816 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -389.308392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.308392 (E_RNA) where: Base-Base interactions energy: -263.701 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.619 local terms energy: -124.987550 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.832 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: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -353.634834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.634834 (E_RNA) where: Base-Base interactions energy: -236.726 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.273 local terms energy: -116.635464 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.980 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -387.838731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.838731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.838731 (E_RNA) where: Base-Base interactions energy: -258.157 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.002 local terms energy: -129.679443 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -19.958 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -361.689550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.689550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.689550 (E_RNA) where: Base-Base interactions energy: -238.331 where: short stacking energy: -114.154 Base-Backbone interact. energy: -1.103 local terms energy: -122.254846 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.245 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -333.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.989138 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.033 local terms energy: -112.188541 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -318.996095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.996095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.996095 (E_RNA) where: Base-Base interactions energy: -210.318 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.003 local terms energy: -108.675131 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.441 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -211.231942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231942 (E_RNA) where: Base-Base interactions energy: -126.017 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.878 local terms energy: -84.336719 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -206.343860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.343860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.343860 (E_RNA) where: Base-Base interactions energy: -128.436 where: short stacking energy: -58.425 Base-Backbone interact. energy: 0.151 local terms energy: -78.058715 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -123.918894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.918894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.918894 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -29.702 Base-Backbone interact. energy: 0.817 local terms energy: -78.893869 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -125.134553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.134553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.134553 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.282 local terms energy: -74.286479 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -402.274370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.274370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.274370 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.482 local terms energy: -135.952528 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -348.100515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.100515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.100515 (E_RNA) where: Base-Base interactions energy: -234.060 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.108 local terms energy: -113.932024 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -374.266317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.266317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266317 (E_RNA) where: Base-Base interactions energy: -253.753 where: short stacking energy: -112.564 Base-Backbone interact. energy: -0.103 local terms energy: -120.409948 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -370.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.523543 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.034 local terms energy: -118.302475 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.790 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: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -349.580741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.580741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.580741 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.097 local terms energy: -109.530812 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -30.640 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -315.807278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.807278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.807278 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.823 local terms energy: -104.557244 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -237.732683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.732683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.732683 (E_RNA) where: Base-Base interactions energy: -143.002 where: short stacking energy: -73.348 Base-Backbone interact. energy: 1.195 local terms energy: -95.926060 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -221.976743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.976743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.976743 (E_RNA) where: Base-Base interactions energy: -123.449 where: short stacking energy: -59.444 Base-Backbone interact. energy: -0.132 local terms energy: -98.395409 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -116.750091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.750091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.750091 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.733 local terms energy: -70.929702 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -14.098 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -110.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.192050 (E_RNA) where: Base-Base interactions energy: -49.478 where: short stacking energy: -25.688 Base-Backbone interact. energy: 0.623 local terms energy: -61.337134 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -10.526 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: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -391.721080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.721080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.721080 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -118.408 Base-Backbone interact. energy: -1.096 local terms energy: -125.761400 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -386.725806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.725806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725806 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -115.393 Base-Backbone interact. energy: -2.029 local terms energy: -130.410568 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -342.578701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.578701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.578701 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.006 local terms energy: -119.768896 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -30.275 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -376.356085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.356085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.356085 (E_RNA) where: Base-Base interactions energy: -254.015 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.248 local terms energy: -122.093036 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -333.993046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.993046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.993046 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -95.593 Base-Backbone interact. energy: 0.497 local terms energy: -104.983684 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -330.063468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.063468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.063468 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.029 local terms energy: -109.127595 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -271.514971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.514971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.514971 (E_RNA) where: Base-Base interactions energy: -187.437 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.588 local terms energy: -83.489924 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -220.642356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.642356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.642356 (E_RNA) where: Base-Base interactions energy: -131.858 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.143 local terms energy: -88.640680 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -6.759 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: 249 Temperature: 1.300000 Total energy: -152.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.581347 (E_RNA) where: Base-Base interactions energy: -74.904 where: short stacking energy: -52.287 Base-Backbone interact. energy: -0.299 local terms energy: -77.378264 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -115.192211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.192211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.192211 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -31.164 Base-Backbone interact. energy: -1.323 local terms energy: -74.607863 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -400.269011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.269011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.269011 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.650 local terms energy: -123.225760 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -391.469923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.469923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.469923 (E_RNA) where: Base-Base interactions energy: -268.812 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.157 local terms energy: -122.500667 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.722 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -370.482405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482405 (E_RNA) where: Base-Base interactions energy: -247.237 where: short stacking energy: -109.127 Base-Backbone interact. energy: -1.012 local terms energy: -122.233167 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -325.544969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.544969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.544969 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.577 local terms energy: -113.978326 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -319.456194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456194 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.035 local terms energy: -104.233005 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -309.049865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.049865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.049865 (E_RNA) where: Base-Base interactions energy: -198.723 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.283 local terms energy: -110.043484 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.031 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -319.130812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.130812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.130812 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.795 local terms energy: -101.736261 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -212.267120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.267120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.267120 (E_RNA) where: Base-Base interactions energy: -127.778 where: short stacking energy: -56.903 Base-Backbone interact. energy: 3.587 local terms energy: -88.076063 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -118.034935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.034935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.034935 (E_RNA) where: Base-Base interactions energy: -38.262 where: short stacking energy: -34.534 Base-Backbone interact. energy: 0.295 local terms energy: -80.067467 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -115.172754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.172754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.172754 (E_RNA) where: Base-Base interactions energy: -39.895 where: short stacking energy: -41.595 Base-Backbone interact. energy: -0.424 local terms energy: -74.853808 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -390.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.511427 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -120.824 Base-Backbone interact. energy: 2.575 local terms energy: -125.815259 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -385.889058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.889058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.889058 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.301 local terms energy: -126.982789 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.736 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -384.211370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.211370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.211370 (E_RNA) where: Base-Base interactions energy: -258.919 where: short stacking energy: -117.675 Base-Backbone interact. energy: -1.308 local terms energy: -123.984883 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -331.624037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.624037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.624037 (E_RNA) where: Base-Base interactions energy: -222.886 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.469 local terms energy: -108.268909 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -302.955450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.955450 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.699 local terms energy: -108.588204 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -24.777 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -356.275298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.275298 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.076 local terms energy: -120.039740 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -306.407140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.407140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407140 (E_RNA) where: Base-Base interactions energy: -216.330 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.267 local terms energy: -89.809408 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -24.475 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -213.554118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554118 (E_RNA) where: Base-Base interactions energy: -134.711 where: short stacking energy: -58.040 Base-Backbone interact. energy: -0.514 local terms energy: -78.329493 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -115.595895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595895 (E_RNA) where: Base-Base interactions energy: -37.244 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.164 local terms energy: -78.187695 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -3.491 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.140760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.140760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.140760 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -37.139 Base-Backbone interact. energy: 1.515 local terms energy: -71.182011 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -394.437954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.437954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.437954 (E_RNA) where: Base-Base interactions energy: -266.148 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.381 local terms energy: -127.909268 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -386.737546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.737546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.737546 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.052 local terms energy: -123.958132 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -348.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.865852 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -90.408 Base-Backbone interact. energy: -0.673 local terms energy: -103.927857 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -24.271 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -364.392822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.392822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.392822 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.591 local terms energy: -111.860582 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -358.421278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.421278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.421278 (E_RNA) where: Base-Base interactions energy: -239.710 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.005 local terms energy: -118.706134 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -295.397693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.397693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.397693 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -81.534 Base-Backbone interact. energy: -1.053 local terms energy: -101.961771 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -308.598236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.598236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.598236 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.203 local terms energy: -104.733846 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -24.849 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -223.077073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077073 (E_RNA) where: Base-Base interactions energy: -135.989 where: short stacking energy: -58.713 Base-Backbone interact. energy: -0.307 local terms energy: -86.781049 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -114.849075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.849075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.849075 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -43.529 Base-Backbone interact. energy: 2.325 local terms energy: -72.900218 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -114.047008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.047008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.047008 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -29.007 Base-Backbone interact. energy: -1.068 local terms energy: -64.596312 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -383.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872458 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.001 local terms energy: -121.389987 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.487 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -392.949837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.949837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.949837 (E_RNA) where: Base-Base interactions energy: -267.587 where: short stacking energy: -116.666 Base-Backbone interact. energy: -2.689 local terms energy: -122.673728 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.443 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: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -359.518941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.518941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.518941 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.905 local terms energy: -120.225307 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -368.864599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.864599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.864599 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.199 local terms energy: -115.312431 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -15.232 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -363.406545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.406545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.406545 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.340 local terms energy: -122.605176 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -319.216452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.216452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.216452 (E_RNA) where: Base-Base interactions energy: -220.769 where: short stacking energy: -78.916 Base-Backbone interact. energy: 0.702 local terms energy: -99.149321 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.103 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -305.106902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.106902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.106902 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.126 local terms energy: -95.558243 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -220.494725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.494725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.494725 (E_RNA) where: Base-Base interactions energy: -128.709 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.076 local terms energy: -91.710401 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -16.246 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -110.408122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.408122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.408122 (E_RNA) where: Base-Base interactions energy: -42.627 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.552 local terms energy: -67.228692 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -102.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104222 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -38.358 Base-Backbone interact. energy: -0.016 local terms energy: -62.857236 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: 3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -388.112134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112134 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.005 local terms energy: -126.866801 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -384.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.123697 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -122.379 Base-Backbone interact. energy: -0.007 local terms energy: -121.690451 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -37.174 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -367.571564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.571564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.571564 (E_RNA) where: Base-Base interactions energy: -250.650 where: short stacking energy: -98.577 Base-Backbone interact. energy: -0.118 local terms energy: -116.803427 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -30.628 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -367.161322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.161322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.161322 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.634 local terms energy: -115.498781 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -341.893640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.893640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.893640 (E_RNA) where: Base-Base interactions energy: -241.928 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.047 local terms energy: -99.918133 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -368.004768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004768 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.166 local terms energy: -120.119964 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.871 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -313.588173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.588173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588173 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.101 local terms energy: -99.808302 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -227.090876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.090876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090876 (E_RNA) where: Base-Base interactions energy: -139.962 where: short stacking energy: -53.468 Base-Backbone interact. energy: -0.793 local terms energy: -86.335536 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -8.327 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -117.404965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.404965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.404965 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.271 local terms energy: -77.183323 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -4.267 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -107.510152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.510152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.510152 (E_RNA) where: Base-Base interactions energy: -30.507 where: short stacking energy: -28.604 Base-Backbone interact. energy: -0.089 local terms energy: -76.914585 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -0.371 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -392.047754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047754 (E_RNA) where: Base-Base interactions energy: -263.189 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.045 local terms energy: -128.814220 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.883 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -363.212358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.212358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212358 (E_RNA) where: Base-Base interactions energy: -255.200 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.685 local terms energy: -107.327418 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -32.001 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -370.250341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250341 (E_RNA) where: Base-Base interactions energy: -249.417 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.296 local terms energy: -120.536727 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -324.983964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.983964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.983964 (E_RNA) where: Base-Base interactions energy: -231.687 where: short stacking energy: -89.468 Base-Backbone interact. energy: -0.046 local terms energy: -93.250849 where: bonds (distance) C4'-P energy: -8.792 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -363.809235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.809235 (E_RNA) where: Base-Base interactions energy: -243.641 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.048 local terms energy: -120.120415 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -20.111 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -317.250562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.250562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.250562 (E_RNA) where: Base-Base interactions energy: -219.200 where: short stacking energy: -83.805 Base-Backbone interact. energy: -0.710 local terms energy: -97.341426 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -300.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.400386 (E_RNA) where: Base-Base interactions energy: -206.124 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.806 local terms energy: -93.469910 where: bonds (distance) C4'-P energy: -8.822 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -219.208291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.208291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.208291 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -64.479 Base-Backbone interact. energy: -2.074 local terms energy: -84.191597 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -13.243 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: 255 Temperature: 1.300000 Total energy: -109.273537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.273537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.273537 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -24.284 Base-Backbone interact. energy: -0.467 local terms energy: -63.875671 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: 6.649 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -105.246576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.246576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.246576 (E_RNA) where: Base-Base interactions energy: -39.207 where: short stacking energy: -17.226 Base-Backbone interact. energy: -0.898 local terms energy: -65.141456 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -395.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.035577 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.736 local terms energy: -127.521409 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -38.172 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -345.800735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.800735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.800735 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.096 local terms energy: -111.120709 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -381.005603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.005603 (E_RNA) where: Base-Base interactions energy: -253.283 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.032 local terms energy: -127.690089 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -329.194470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.194470 (E_RNA) where: Base-Base interactions energy: -216.765 where: short stacking energy: -96.162 Base-Backbone interact. energy: 0.223 local terms energy: -112.652747 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -359.244446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.244446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.244446 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.309 local terms energy: -118.323717 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.405 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -300.238322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.238322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.238322 (E_RNA) where: Base-Base interactions energy: -197.323 where: short stacking energy: -75.447 Base-Backbone interact. energy: -0.156 local terms energy: -102.759331 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -24.268 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -301.276621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.276621 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -85.996 Base-Backbone interact. energy: -0.179 local terms energy: -99.775848 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -231.904715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.904715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.904715 (E_RNA) where: Base-Base interactions energy: -130.604 where: short stacking energy: -69.737 Base-Backbone interact. energy: -0.015 local terms energy: -101.285242 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -115.160511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.160511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.160511 (E_RNA) where: Base-Base interactions energy: -47.458 where: short stacking energy: -32.747 Base-Backbone interact. energy: -0.256 local terms energy: -67.445900 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -113.310774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.310774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.310774 (E_RNA) where: Base-Base interactions energy: -58.508 where: short stacking energy: -22.490 Base-Backbone interact. energy: -0.408 local terms energy: -54.395041 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -385.564646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.564646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564646 (E_RNA) where: Base-Base interactions energy: -262.012 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.002 local terms energy: -123.550533 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -384.463636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.463636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.463636 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -117.309 Base-Backbone interact. energy: 0.570 local terms energy: -123.645232 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -347.451161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.451161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.451161 (E_RNA) where: Base-Base interactions energy: -234.493 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.521 local terms energy: -112.437522 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -369.319641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.319641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319641 (E_RNA) where: Base-Base interactions energy: -254.670 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.158 local terms energy: -114.491731 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.688 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -328.326553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.326553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.326553 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -96.171 Base-Backbone interact. energy: 5.786 local terms energy: -112.954913 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -29.039 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: 257 Temperature: 1.150000 Total energy: -303.409245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.409245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.409245 (E_RNA) where: Base-Base interactions energy: -197.592 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.012 local terms energy: -105.805081 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -345.139509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.139509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.139509 (E_RNA) where: Base-Base interactions energy: -233.346 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.679 local terms energy: -111.114887 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -218.827648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.827648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.827648 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.468 local terms energy: -88.096705 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -128.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.551153 (E_RNA) where: Base-Base interactions energy: -47.679 where: short stacking energy: -24.807 Base-Backbone interact. energy: 0.348 local terms energy: -81.220306 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -106.635951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.635951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.635951 (E_RNA) where: Base-Base interactions energy: -30.059 where: short stacking energy: -29.882 Base-Backbone interact. energy: -0.080 local terms energy: -76.497790 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.876782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.876782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.876782 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -119.102 Base-Backbone interact. energy: -1.137 local terms energy: -125.743590 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -384.474921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.474921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.474921 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.014 local terms energy: -128.133229 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -383.766744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766744 (E_RNA) where: Base-Base interactions energy: -255.623 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.882 local terms energy: -127.261977 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -35.125 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -338.487513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.487513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.487513 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.592 local terms energy: -111.374863 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -312.454890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.454890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.454890 (E_RNA) where: Base-Base interactions energy: -203.928 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.872 local terms energy: -107.654711 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -25.644 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: 258 Temperature: 1.150000 Total energy: -285.449770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.449770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.449770 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.387 local terms energy: -96.301246 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -347.072476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.072476 (E_RNA) where: Base-Base interactions energy: -241.470 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.039 local terms energy: -105.563289 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -240.771457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.771457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.771457 (E_RNA) where: Base-Base interactions energy: -158.632 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.100 local terms energy: -82.038912 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -14.754 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -119.745525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.745525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.745525 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -39.979 Base-Backbone interact. energy: -1.099 local terms energy: -68.723422 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -104.245646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.245646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.245646 (E_RNA) where: Base-Base interactions energy: -34.735 where: short stacking energy: -31.918 Base-Backbone interact. energy: 1.668 local terms energy: -71.178646 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -396.062702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.062702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.062702 (E_RNA) where: Base-Base interactions energy: -270.494 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.012 local terms energy: -125.556108 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -382.687443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.687443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687443 (E_RNA) where: Base-Base interactions energy: -259.174 where: short stacking energy: -115.605 Base-Backbone interact. energy: -1.226 local terms energy: -122.287467 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.355 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -378.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.387083 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.282 local terms energy: -127.044932 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -335.687901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687901 (E_RNA) where: Base-Base interactions energy: -227.738 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.116 local terms energy: -107.834329 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -333.088340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088340 (E_RNA) where: Base-Base interactions energy: -228.644 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.511 local terms energy: -103.932574 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -349.773193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.773193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.773193 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.075 local terms energy: -109.539724 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.664 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -273.625135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.625135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.625135 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -78.530 Base-Backbone interact. energy: -0.699 local terms energy: -90.914623 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -11.784 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -248.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.250325 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.412 local terms energy: -86.644608 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -113.198010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.198010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.198010 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -32.493 Base-Backbone interact. energy: 0.690 local terms energy: -71.134080 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -127.311188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.311188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.311188 (E_RNA) where: Base-Base interactions energy: -55.885 where: short stacking energy: -46.501 Base-Backbone interact. energy: -0.196 local terms energy: -71.230114 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -389.936957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.936957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936957 (E_RNA) where: Base-Base interactions energy: -262.522 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.413 local terms energy: -127.002033 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.260 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -381.268944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.268944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.268944 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.131 local terms energy: -116.119687 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -377.057527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.057527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.057527 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -111.083 Base-Backbone interact. energy: -2.038 local terms energy: -121.841870 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.742 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -350.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.351515 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.172 local terms energy: -110.478979 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.929 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -360.377022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.377022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377022 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.473 local terms energy: -119.572265 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -326.570150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570150 (E_RNA) where: Base-Base interactions energy: -218.982 where: short stacking energy: -94.840 Base-Backbone interact. energy: -0.199 local terms energy: -107.389021 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -28.672 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -251.332063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.332063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.332063 (E_RNA) where: Base-Base interactions energy: -155.466 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.283 local terms energy: -95.582471 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -266.241882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.241882 (E_RNA) where: Base-Base interactions energy: -172.132 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.067 local terms energy: -94.042660 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -115.489272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.489272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.489272 (E_RNA) where: Base-Base interactions energy: -32.834 where: short stacking energy: -32.834 Base-Backbone interact. energy: -1.460 local terms energy: -81.195071 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -107.251282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.251282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.251282 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -33.037 Base-Backbone interact. energy: -1.793 local terms energy: -72.419182 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -397.919231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.919231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.919231 (E_RNA) where: Base-Base interactions energy: -277.475 where: short stacking energy: -121.208 Base-Backbone interact. energy: 1.126 local terms energy: -121.570069 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -387.969009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.969009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.969009 (E_RNA) where: Base-Base interactions energy: -271.670 where: short stacking energy: -122.410 Base-Backbone interact. energy: -1.304 local terms energy: -114.995200 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -376.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.013471 (E_RNA) where: Base-Base interactions energy: -262.930 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.017 local terms energy: -113.066354 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -365.381264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.381264 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -106.006 Base-Backbone interact. energy: -1.078 local terms energy: -103.201896 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -320.719984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.719984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.719984 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.461 local terms energy: -104.136351 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -318.656672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.656672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.656672 (E_RNA) where: Base-Base interactions energy: -208.174 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.484 local terms energy: -109.998582 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -27.491 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -210.941182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.941182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.941182 (E_RNA) where: Base-Base interactions energy: -120.157 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.822 local terms energy: -89.961702 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -14.926 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -284.364814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.364814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.364814 (E_RNA) where: Base-Base interactions energy: -187.299 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.466 local terms energy: -96.599878 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -130.642893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.642893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.642893 (E_RNA) where: Base-Base interactions energy: -56.271 where: short stacking energy: -43.311 Base-Backbone interact. energy: 1.486 local terms energy: -75.858107 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -118.256544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.256544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.256544 (E_RNA) where: Base-Base interactions energy: -43.653 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.219 local terms energy: -74.384584 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -394.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112910 (E_RNA) where: Base-Base interactions energy: -266.417 where: short stacking energy: -122.607 Base-Backbone interact. energy: 0.017 local terms energy: -127.712138 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -376.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869608 (E_RNA) where: Base-Base interactions energy: -255.035 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.257 local terms energy: -121.577703 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -380.085529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.085529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.085529 (E_RNA) where: Base-Base interactions energy: -256.436 where: short stacking energy: -117.964 Base-Backbone interact. energy: 0.128 local terms energy: -123.777916 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -368.351690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.351690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.351690 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.001 local terms energy: -109.896491 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -9.403 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -344.609709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.609709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609709 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.338 local terms energy: -120.706182 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -318.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.560117 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -93.203 Base-Backbone interact. energy: -2.558 local terms energy: -95.169197 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -25.863 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -283.155517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.155517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155517 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.420 local terms energy: -90.577892 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -22.769 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -220.907478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907478 (E_RNA) where: Base-Base interactions energy: -130.269 where: short stacking energy: -58.316 Base-Backbone interact. energy: -1.813 local terms energy: -88.825496 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -11.946 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -116.974786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.974786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.974786 (E_RNA) where: Base-Base interactions energy: -53.271 where: short stacking energy: -32.036 Base-Backbone interact. energy: -0.276 local terms energy: -63.428058 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -120.298110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.298110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.298110 (E_RNA) where: Base-Base interactions energy: -46.652 where: short stacking energy: -28.176 Base-Backbone interact. energy: -0.448 local terms energy: -73.197542 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: 1.938 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: 263 Temperature: 0.900000 Total energy: -387.391472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.391472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.391472 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.014 local terms energy: -126.052897 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -386.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.058226 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -116.816 Base-Backbone interact. energy: -0.061 local terms energy: -122.131672 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -381.764592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.764592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.764592 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.045 local terms energy: -124.904846 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -39.128 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -377.823695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.823695 (E_RNA) where: Base-Base interactions energy: -252.648 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.016 local terms energy: -125.159954 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -38.163 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: 263 Temperature: 1.100000 Total energy: -334.478825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.478825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.478825 (E_RNA) where: Base-Base interactions energy: -217.520 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.424 local terms energy: -116.534314 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -322.786546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.786546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.786546 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.072 local terms energy: -101.811127 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -26.249 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -302.083734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083734 (E_RNA) where: Base-Base interactions energy: -195.567 where: short stacking energy: -88.166 Base-Backbone interact. energy: -0.484 local terms energy: -106.033215 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.778 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -116.229100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.229100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.229100 (E_RNA) where: Base-Base interactions energy: -47.995 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.295 local terms energy: -67.939559 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -6.039 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -203.972961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.972961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.972961 (E_RNA) where: Base-Base interactions energy: -140.535 where: short stacking energy: -54.638 Base-Backbone interact. energy: -0.203 local terms energy: -63.235057 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -101.561489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561489 (E_RNA) where: Base-Base interactions energy: -29.341 where: short stacking energy: -28.631 Base-Backbone interact. energy: -0.524 local terms energy: -71.695971 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -389.067347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.067347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.067347 (E_RNA) where: Base-Base interactions energy: -261.529 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.031 local terms energy: -127.507452 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -377.934646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.934646 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.270 local terms energy: -126.448981 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -373.104982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.104982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104982 (E_RNA) where: Base-Base interactions energy: -252.194 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.026 local terms energy: -120.885448 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -378.935700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.935700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935700 (E_RNA) where: Base-Base interactions energy: -261.067 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.996 local terms energy: -116.872848 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -328.350857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.350857 (E_RNA) where: Base-Base interactions energy: -216.251 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.152 local terms energy: -111.947646 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -327.581715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.581715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.581715 (E_RNA) where: Base-Base interactions energy: -224.177 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.078 local terms energy: -103.327427 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -284.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884349 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.799 local terms energy: -87.318095 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -124.524172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.524172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524172 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -57.548 Base-Backbone interact. energy: -0.152 local terms energy: -65.522529 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -5.078 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -220.384644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.384644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.384644 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -59.019 Base-Backbone interact. energy: 0.634 local terms energy: -88.231902 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -12.550 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -102.452591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.452591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.452591 (E_RNA) where: Base-Base interactions energy: -39.658 where: short stacking energy: -34.498 Base-Backbone interact. energy: 1.026 local terms energy: -63.820671 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -392.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236040 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -111.750 Base-Backbone interact. energy: -1.377 local terms energy: -124.378619 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -385.997463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997463 (E_RNA) where: Base-Base interactions energy: -255.771 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.086 local terms energy: -130.139809 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.068 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -373.773821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.773821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.773821 (E_RNA) where: Base-Base interactions energy: -252.264 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.102 local terms energy: -121.407852 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -385.229110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.229110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.229110 (E_RNA) where: Base-Base interactions energy: -260.405 where: short stacking energy: -121.028 Base-Backbone interact. energy: -0.373 local terms energy: -124.450579 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -326.440484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.440484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440484 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -87.800 Base-Backbone interact. energy: 0.405 local terms energy: -103.432578 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.771 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -323.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.686589 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.006 local terms energy: -99.409158 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -277.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.552287 (E_RNA) where: Base-Base interactions energy: -178.044 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.103 local terms energy: -99.405493 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -234.595975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.595975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.595975 (E_RNA) where: Base-Base interactions energy: -142.158 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.413 local terms energy: -92.024738 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -17.237 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -118.766875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.766875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.766875 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -29.161 Base-Backbone interact. energy: -1.438 local terms energy: -73.206254 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -106.265400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.265400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.265400 (E_RNA) where: Base-Base interactions energy: -33.817 where: short stacking energy: -23.037 Base-Backbone interact. energy: 0.653 local terms energy: -73.101532 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -5.629 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -395.669895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.669895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.669895 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -127.895 Base-Backbone interact. energy: -0.145 local terms energy: -127.542801 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.641 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -401.437022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.437022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.437022 (E_RNA) where: Base-Base interactions energy: -275.958 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.026 local terms energy: -125.453256 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.739 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -383.370801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.370801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.370801 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.001 local terms energy: -115.484810 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -377.551077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.551077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.551077 (E_RNA) where: Base-Base interactions energy: -251.356 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.387 local terms energy: -125.807860 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -16.890 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -322.187656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.187656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.187656 (E_RNA) where: Base-Base interactions energy: -218.544 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.095 local terms energy: -103.549218 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -24.620 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -303.137266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.137266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.137266 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.129 local terms energy: -97.108948 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -282.034726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.034726 (E_RNA) where: Base-Base interactions energy: -194.648 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.299 local terms energy: -87.087220 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -227.957968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.957968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.957968 (E_RNA) where: Base-Base interactions energy: -145.940 where: short stacking energy: -68.544 Base-Backbone interact. energy: -0.631 local terms energy: -81.387236 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -112.370274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.370274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.370274 (E_RNA) where: Base-Base interactions energy: -33.821 where: short stacking energy: -19.923 Base-Backbone interact. energy: 0.074 local terms energy: -78.623233 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -112.045142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.045142 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.714 local terms energy: -70.613942 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -393.514301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.514301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514301 (E_RNA) where: Base-Base interactions energy: -274.157 where: short stacking energy: -120.461 Base-Backbone interact. energy: -1.094 local terms energy: -118.263126 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -392.122894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.122894 (E_RNA) where: Base-Base interactions energy: -267.495 where: short stacking energy: -117.546 Base-Backbone interact. energy: -1.438 local terms energy: -123.189457 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -379.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.225372 (E_RNA) where: Base-Base interactions energy: -259.595 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.403 local terms energy: -119.227081 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -365.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.613827 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.023 local terms energy: -114.057562 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -319.524781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.524781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.524781 (E_RNA) where: Base-Base interactions energy: -209.959 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.148 local terms energy: -109.416859 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -21.099 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -325.146267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.146267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.146267 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.095 local terms energy: -110.522700 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -268.237933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.237933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.237933 (E_RNA) where: Base-Base interactions energy: -174.835 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.140 local terms energy: -93.263358 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.253 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -223.292622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.292622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.292622 (E_RNA) where: Base-Base interactions energy: -135.528 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.021 local terms energy: -87.743882 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -17.580 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -126.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.309390 (E_RNA) where: Base-Base interactions energy: -41.270 where: short stacking energy: -37.035 Base-Backbone interact. energy: -0.397 local terms energy: -84.642249 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -102.329688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.329688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.329688 (E_RNA) where: Base-Base interactions energy: -51.781 where: short stacking energy: -46.776 Base-Backbone interact. energy: -0.326 local terms energy: -50.223388 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -1.405 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -395.276556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276556 (E_RNA) where: Base-Base interactions energy: -268.235 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.575 local terms energy: -126.466209 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -395.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.621518 (E_RNA) where: Base-Base interactions energy: -273.130 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.139 local terms energy: -122.353447 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -376.015627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.015627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015627 (E_RNA) where: Base-Base interactions energy: -261.836 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.083 local terms energy: -114.096900 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -21.047 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -361.123329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.123329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.123329 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.380 local terms energy: -116.960630 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -321.930425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.930425 (E_RNA) where: Base-Base interactions energy: -229.937 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.267 local terms energy: -91.727264 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -22.992 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -326.344145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.344145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.344145 (E_RNA) where: Base-Base interactions energy: -218.193 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.050 local terms energy: -108.101727 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -274.341390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.341390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.341390 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -73.595 Base-Backbone interact. energy: 0.424 local terms energy: -92.113522 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -16.566 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -222.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141940 (E_RNA) where: Base-Base interactions energy: -128.997 where: short stacking energy: -55.560 Base-Backbone interact. energy: -1.613 local terms energy: -91.531988 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -153.456878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.456878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.456878 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -37.918 Base-Backbone interact. energy: -1.025 local terms energy: -77.129709 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -1.658 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -111.980230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980230 (E_RNA) where: Base-Base interactions energy: -41.516 where: short stacking energy: -37.626 Base-Backbone interact. energy: -0.812 local terms energy: -69.651933 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -388.915276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.915276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.915276 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.063 local terms energy: -122.072821 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -32.788 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -375.688156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688156 (E_RNA) where: Base-Base interactions energy: -247.213 where: short stacking energy: -111.294 Base-Backbone interact. energy: -0.285 local terms energy: -128.189927 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -378.728503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.728503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.728503 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.294 local terms energy: -122.197183 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.849 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -374.528786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.528786 (E_RNA) where: Base-Base interactions energy: -245.428 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.122 local terms energy: -128.978786 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.818 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -319.232190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.232190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.232190 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.345 local terms energy: -108.974298 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -24.254 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: 269 Temperature: 1.150000 Total energy: -323.265699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265699 (E_RNA) where: Base-Base interactions energy: -219.647 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.056 local terms energy: -103.561945 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -301.492800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.492800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.492800 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.061 local terms energy: -95.745229 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -13.193 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -225.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.868518 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -50.212 Base-Backbone interact. energy: 0.119 local terms energy: -98.403649 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -112.583374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.583374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.583374 (E_RNA) where: Base-Base interactions energy: -36.772 where: short stacking energy: -36.772 Base-Backbone interact. energy: -0.487 local terms energy: -75.324360 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -114.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.531331 (E_RNA) where: Base-Base interactions energy: -40.312 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.113 local terms energy: -74.106601 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -390.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474433 (E_RNA) where: Base-Base interactions energy: -257.497 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.129 local terms energy: -132.848945 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -380.837737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.837737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.837737 (E_RNA) where: Base-Base interactions energy: -257.496 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.039 local terms energy: -123.302918 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -372.518408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.518408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.518408 (E_RNA) where: Base-Base interactions energy: -250.836 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.055 local terms energy: -121.627755 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -377.230411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.230411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.230411 (E_RNA) where: Base-Base interactions energy: -257.096 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.000 local terms energy: -120.133942 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -22.920 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -348.490911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.490911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.490911 (E_RNA) where: Base-Base interactions energy: -242.568 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.071 local terms energy: -105.851520 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -288.960960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.960960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.960960 (E_RNA) where: Base-Base interactions energy: -203.783 where: short stacking energy: -72.997 Base-Backbone interact. energy: 0.194 local terms energy: -85.372718 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -281.904683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.904683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.904683 (E_RNA) where: Base-Base interactions energy: -190.575 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.264 local terms energy: -91.065603 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -220.266932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.266932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.266932 (E_RNA) where: Base-Base interactions energy: -136.984 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.280 local terms energy: -83.003621 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -111.506965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.506965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.506965 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.162 local terms energy: -71.517723 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -105.056760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.056760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.056760 (E_RNA) where: Base-Base interactions energy: -32.630 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.435 local terms energy: -71.991761 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.374 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -390.744557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744557 (E_RNA) where: Base-Base interactions energy: -273.026 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.005 local terms energy: -117.713474 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -377.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432582 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.016 local terms energy: -117.924684 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -362.533970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.533970 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.211 local terms energy: -114.770536 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -367.578212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.578212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.578212 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.199 local terms energy: -117.082172 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -338.665716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.665716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.665716 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -98.822 Base-Backbone interact. energy: -0.217 local terms energy: -104.485212 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -318.323391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.323391 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.319 local terms energy: -107.347260 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -256.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.934840 (E_RNA) where: Base-Base interactions energy: -180.179 where: short stacking energy: -74.931 Base-Backbone interact. energy: -0.177 local terms energy: -76.578687 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -160.409906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.409906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.409906 (E_RNA) where: Base-Base interactions energy: -86.293 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.602 local terms energy: -73.514117 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -138.049332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.049332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.049332 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -43.902 Base-Backbone interact. energy: 0.553 local terms energy: -86.774265 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -118.260090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.260090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.260090 (E_RNA) where: Base-Base interactions energy: -45.602 where: short stacking energy: -44.386 Base-Backbone interact. energy: -0.996 local terms energy: -71.662644 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -386.809031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.809031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.809031 (E_RNA) where: Base-Base interactions energy: -263.838 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.848 local terms energy: -122.123721 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -392.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.327583 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -123.456 Base-Backbone interact. energy: -0.005 local terms energy: -120.212313 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -374.170780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.170780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.170780 (E_RNA) where: Base-Base interactions energy: -248.726 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.004 local terms energy: -125.441219 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -359.942167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.942167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.942167 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.002 local terms energy: -112.094637 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -321.354001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.354001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.354001 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.300 local terms energy: -101.619148 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -320.137196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.137196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.137196 (E_RNA) where: Base-Base interactions energy: -212.008 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.242 local terms energy: -107.886666 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -230.858478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.858478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.858478 (E_RNA) where: Base-Base interactions energy: -152.536 where: short stacking energy: -59.375 Base-Backbone interact. energy: -1.321 local terms energy: -77.001356 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -274.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.620933 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.220 local terms energy: -87.078987 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -23.251 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -118.152972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.152972 (E_RNA) where: Base-Base interactions energy: -41.097 where: short stacking energy: -26.390 Base-Backbone interact. energy: -1.751 local terms energy: -75.305255 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -13.442 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -120.100474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.100474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.100474 (E_RNA) where: Base-Base interactions energy: -57.832 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.802 local terms energy: -61.466692 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -2.784 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -397.438169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.438169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438169 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.012 local terms energy: -128.261747 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -386.017574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017574 (E_RNA) where: Base-Base interactions energy: -252.956 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.550 local terms energy: -132.510759 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.256 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -374.253415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.253415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.253415 (E_RNA) where: Base-Base interactions energy: -249.228 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.170 local terms energy: -124.855747 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -19.473 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -367.266771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.266771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.266771 (E_RNA) where: Base-Base interactions energy: -250.125 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.057 local terms energy: -117.084310 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -332.960652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960652 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -85.217 Base-Backbone interact. energy: -1.175 local terms energy: -107.739395 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -331.531768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531768 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -95.807 Base-Backbone interact. energy: -1.101 local terms energy: -107.183852 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -219.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.194505 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.017 local terms energy: -76.914504 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -279.239876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.239876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.239876 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -77.530 Base-Backbone interact. energy: -0.272 local terms energy: -77.156714 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -119.090537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.090537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.090537 (E_RNA) where: Base-Base interactions energy: -46.501 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.123 local terms energy: -72.466850 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -9.895 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -107.749685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.749685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.749685 (E_RNA) where: Base-Base interactions energy: -34.401 where: short stacking energy: -28.174 Base-Backbone interact. energy: 0.931 local terms energy: -74.279467 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -16.813 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -395.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626688 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -119.398 Base-Backbone interact. energy: -1.004 local terms energy: -131.017893 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -382.533059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.533059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.533059 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.003 local terms energy: -128.369272 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -375.998100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998100 (E_RNA) where: Base-Base interactions energy: -263.820 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.043 local terms energy: -112.134668 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -19.898 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: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -378.289453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.289453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289453 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.005 local terms energy: -126.874344 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -314.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.128398 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.520 local terms energy: -100.627682 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -319.554337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.554337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.554337 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.256 local terms energy: -93.103731 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.714 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -280.620806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.620806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.620806 (E_RNA) where: Base-Base interactions energy: -177.305 where: short stacking energy: -82.023 Base-Backbone interact. energy: 1.704 local terms energy: -105.019117 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -11.397 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -219.445225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.445225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.445225 (E_RNA) where: Base-Base interactions energy: -138.155 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.847 local terms energy: -80.443367 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -101.323889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.323889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.323889 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.583 local terms energy: -66.680924 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -119.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.852395 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -32.837 Base-Backbone interact. energy: -1.130 local terms energy: -59.249524 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -390.022158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.022158 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.004 local terms energy: -129.331042 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -381.752750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752750 (E_RNA) where: Base-Base interactions energy: -258.690 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.635 local terms energy: -122.427363 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -382.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.873301 (E_RNA) where: Base-Base interactions energy: -252.071 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.634 local terms energy: -130.168411 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -376.170775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.170775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.170775 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.654 local terms energy: -117.726559 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -30.045 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -313.192396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.192396 (E_RNA) where: Base-Base interactions energy: -206.263 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.354 local terms energy: -106.575856 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -332.553056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.553056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.553056 (E_RNA) where: Base-Base interactions energy: -228.542 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.205 local terms energy: -103.806600 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -26.329 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -294.215536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.215536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.215536 (E_RNA) where: Base-Base interactions energy: -189.491 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.143 local terms energy: -104.581955 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.971 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -248.292624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.292624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.292624 (E_RNA) where: Base-Base interactions energy: -162.228 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.138 local terms energy: -85.926518 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -120.702400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.702400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.702400 (E_RNA) where: Base-Base interactions energy: -49.054 where: short stacking energy: -38.477 Base-Backbone interact. energy: -0.326 local terms energy: -71.322148 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -105.154579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.154579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.154579 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.529 local terms energy: -65.451371 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: 3.947 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -400.024513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.024513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.024513 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -121.722 Base-Backbone interact. energy: 0.613 local terms energy: -136.191976 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -389.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.724339 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.137 local terms energy: -125.758799 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -370.394815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.394815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.394815 (E_RNA) where: Base-Base interactions energy: -245.780 where: short stacking energy: -109.421 Base-Backbone interact. energy: -1.146 local terms energy: -123.468136 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -364.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923082 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.306 local terms energy: -119.939851 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -332.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.746486 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.806 local terms energy: -103.996560 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -308.950807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.950807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.950807 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.007 local terms energy: -100.783282 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.171 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -268.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.646383 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -74.038 Base-Backbone interact. energy: 0.930 local terms energy: -92.849036 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -277.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.560248 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.318 local terms energy: -83.810620 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -127.781623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.781623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.781623 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -28.350 Base-Backbone interact. energy: -0.955 local terms energy: -72.010223 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -101.674596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.674596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.674596 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -28.854 Base-Backbone interact. energy: 1.161 local terms energy: -71.480750 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 1.883 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: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -389.113243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.113243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113243 (E_RNA) where: Base-Base interactions energy: -265.426 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.955 local terms energy: -122.732631 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -389.982362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.982362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.982362 (E_RNA) where: Base-Base interactions energy: -262.519 where: short stacking energy: -115.145 Base-Backbone interact. energy: 0.132 local terms energy: -127.594893 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -382.105898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.105898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.105898 (E_RNA) where: Base-Base interactions energy: -264.329 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.002 local terms energy: -117.774935 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.087 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -349.689036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.689036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.689036 (E_RNA) where: Base-Base interactions energy: -233.743 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.130 local terms energy: -115.815470 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -26.823 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -333.397916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.397916 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.035 local terms energy: -105.621243 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.217 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -305.407885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.407885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.407885 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -80.337 Base-Backbone interact. energy: -0.633 local terms energy: -93.928357 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -21.913 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -250.716998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.716998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.716998 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -70.281 Base-Backbone interact. energy: 0.980 local terms energy: -99.818616 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -258.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.017914 (E_RNA) where: Base-Base interactions energy: -172.023 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.199 local terms energy: -85.796199 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -148.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.361362 (E_RNA) where: Base-Base interactions energy: -84.694 where: short stacking energy: -39.569 Base-Backbone interact. energy: -0.423 local terms energy: -63.243987 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -99.066801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066801 (E_RNA) where: Base-Base interactions energy: -34.527 where: short stacking energy: -32.394 Base-Backbone interact. energy: -1.072 local terms energy: -63.467665 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -383.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.101088 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.123 local terms energy: -130.611303 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -381.055172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.055172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.055172 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.009 local terms energy: -124.068849 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -13.864 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -372.931201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.931201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.931201 (E_RNA) where: Base-Base interactions energy: -253.528 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.006 local terms energy: -119.397595 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -350.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.890866 (E_RNA) where: Base-Base interactions energy: -228.984 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.012 local terms energy: -121.894437 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -30.951 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -326.152523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.152523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152523 (E_RNA) where: Base-Base interactions energy: -228.224 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.399 local terms energy: -97.530224 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -356.213214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.213214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.213214 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.160 local terms energy: -100.583924 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -270.166228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.166228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.166228 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -73.529 Base-Backbone interact. energy: -1.515 local terms energy: -90.386237 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -250.858803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.858803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.858803 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.162 local terms energy: -85.588863 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -14.620 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -166.187808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.187808 (E_RNA) where: Base-Base interactions energy: -89.213 where: short stacking energy: -50.502 Base-Backbone interact. energy: -0.628 local terms energy: -76.347740 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -101.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.136989 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.218 local terms energy: -66.958120 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -391.470183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470183 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.034 local terms energy: -120.882730 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -384.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.580284 (E_RNA) where: Base-Base interactions energy: -254.567 where: short stacking energy: -109.932 Base-Backbone interact. energy: -1.339 local terms energy: -128.673800 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -370.145124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.145124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.145124 (E_RNA) where: Base-Base interactions energy: -253.359 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.197 local terms energy: -116.588442 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -31.622 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -343.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.913783 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -101.586 Base-Backbone interact. energy: 0.060 local terms energy: -104.271374 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -320.690952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.690952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.690952 (E_RNA) where: Base-Base interactions energy: -207.917 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.249 local terms energy: -112.525214 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -358.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.835688 (E_RNA) where: Base-Base interactions energy: -242.510 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.156 local terms energy: -116.169536 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -29.609 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -274.148758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.148758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.148758 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.017 local terms energy: -94.230900 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -247.311860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.311860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.311860 (E_RNA) where: Base-Base interactions energy: -160.088 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.859 local terms energy: -86.365008 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -16.942 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: 279 Temperature: 1.300000 Total energy: -113.087188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.087188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.087188 (E_RNA) where: Base-Base interactions energy: -45.615 where: short stacking energy: -32.090 Base-Backbone interact. energy: 2.023 local terms energy: -69.495268 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -10.678 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -105.455652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.455652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.455652 (E_RNA) where: Base-Base interactions energy: -35.571 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.344 local terms energy: -69.540550 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -386.211303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.211303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.211303 (E_RNA) where: Base-Base interactions energy: -259.721 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.020 local terms energy: -126.470481 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -383.081849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081849 (E_RNA) where: Base-Base interactions energy: -262.224 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.335 local terms energy: -120.522001 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -37.157 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -348.888644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.888644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888644 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.251 local terms energy: -113.706085 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -377.928810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.928810 (E_RNA) where: Base-Base interactions energy: -256.127 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.002 local terms energy: -121.799921 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.787 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -335.500185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.500185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.500185 (E_RNA) where: Base-Base interactions energy: -222.520 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.064 local terms energy: -112.916416 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -350.612016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.612016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612016 (E_RNA) where: Base-Base interactions energy: -240.480 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.054 local terms energy: -110.077930 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -32.809 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -288.019085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.019085 (E_RNA) where: Base-Base interactions energy: -203.885 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.060 local terms energy: -84.074122 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -25.147 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -235.696789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.696789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.696789 (E_RNA) where: Base-Base interactions energy: -141.619 where: short stacking energy: -52.694 Base-Backbone interact. energy: -1.774 local terms energy: -92.303226 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -14.714 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -126.429208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.429208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.429208 (E_RNA) where: Base-Base interactions energy: -44.308 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.153 local terms energy: -81.968407 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -109.998882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.998882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.998882 (E_RNA) where: Base-Base interactions energy: -42.450 where: short stacking energy: -30.908 Base-Backbone interact. energy: 1.548 local terms energy: -69.097254 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -393.191813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191813 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -122.928 Base-Backbone interact. energy: -0.666 local terms energy: -129.763130 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -356.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.237338 (E_RNA) where: Base-Base interactions energy: -235.334 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.367 local terms energy: -120.536037 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -368.687956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.687956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.687956 (E_RNA) where: Base-Base interactions energy: -247.576 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.028 local terms energy: -121.083960 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -13.639 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -369.169486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.169486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.169486 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.395 local terms energy: -115.175485 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -319.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.970248 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -88.907 Base-Backbone interact. energy: -1.023 local terms energy: -110.530549 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -25.290 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -360.401753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.401753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.401753 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.003 local terms energy: -117.652339 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.606 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -270.727852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.727852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.727852 (E_RNA) where: Base-Base interactions energy: -172.974 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.222 local terms energy: -97.531037 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -233.685707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.685707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.685707 (E_RNA) where: Base-Base interactions energy: -156.170 where: short stacking energy: -57.960 Base-Backbone interact. energy: 0.071 local terms energy: -77.586354 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -104.817923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.817923 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -36.115 Base-Backbone interact. energy: -0.146 local terms energy: -68.557117 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -127.940828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.940828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.940828 (E_RNA) where: Base-Base interactions energy: -56.232 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.098 local terms energy: -71.610470 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -8.304 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -378.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982367 (E_RNA) where: Base-Base interactions energy: -259.474 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.104 local terms energy: -119.404915 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -356.500644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.500644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.500644 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -107.057 Base-Backbone interact. energy: -1.363 local terms energy: -124.607974 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.641 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -377.955657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.955657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.955657 (E_RNA) where: Base-Base interactions energy: -260.042 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.351 local terms energy: -117.562466 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -373.906020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906020 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -115.983 Base-Backbone interact. energy: 1.441 local terms energy: -116.775834 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -347.895877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.895877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.895877 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.050 local terms energy: -107.149662 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -322.937468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.937468 (E_RNA) where: Base-Base interactions energy: -208.959 where: short stacking energy: -88.644 Base-Backbone interact. energy: -0.930 local terms energy: -113.048856 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -27.862 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -276.968513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.968513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.968513 (E_RNA) where: Base-Base interactions energy: -180.024 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.896 local terms energy: -96.048226 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -17.280 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -247.678018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.678018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.678018 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -66.979 Base-Backbone interact. energy: 3.108 local terms energy: -90.787772 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -15.152 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: 282 Temperature: 1.300000 Total energy: -111.668657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.668657 (E_RNA) where: Base-Base interactions energy: -37.069 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.053 local terms energy: -74.546729 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -5.829 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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -113.797451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.797451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.797451 (E_RNA) where: Base-Base interactions energy: -43.760 where: short stacking energy: -37.170 Base-Backbone interact. energy: 0.746 local terms energy: -70.783316 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -396.302348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.302348 (E_RNA) where: Base-Base interactions energy: -269.777 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.001 local terms energy: -126.524626 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -384.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.625501 (E_RNA) where: Base-Base interactions energy: -264.999 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.168 local terms energy: -119.457847 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -361.607381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607381 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.020 local terms energy: -109.093208 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -374.988528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.988528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988528 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.043 local terms energy: -120.082034 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.907 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -363.843465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.843465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.843465 (E_RNA) where: Base-Base interactions energy: -248.304 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.145 local terms energy: -115.394263 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.962 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -308.542311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.542311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.542311 (E_RNA) where: Base-Base interactions energy: -207.223 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.292 local terms energy: -101.027604 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -245.799254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.799254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.799254 (E_RNA) where: Base-Base interactions energy: -163.581 where: short stacking energy: -66.404 Base-Backbone interact. energy: 1.897 local terms energy: -84.114673 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -15.908 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -229.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.014120 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.150 local terms energy: -81.158501 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -15.762 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: 283 Temperature: 1.300000 Total energy: -106.886904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886904 (E_RNA) where: Base-Base interactions energy: -35.262 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.317 local terms energy: -71.308520 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -116.093274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.093274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.093274 (E_RNA) where: Base-Base interactions energy: -47.324 where: short stacking energy: -39.150 Base-Backbone interact. energy: 0.482 local terms energy: -69.252111 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -396.088363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.088363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.088363 (E_RNA) where: Base-Base interactions energy: -267.552 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.045 local terms energy: -128.491518 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.961 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -386.000133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.000133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.000133 (E_RNA) where: Base-Base interactions energy: -260.152 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.791 local terms energy: -125.057193 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -35.021 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -388.029860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.029860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029860 (E_RNA) where: Base-Base interactions energy: -272.232 where: short stacking energy: -123.497 Base-Backbone interact. energy: -1.186 local terms energy: -114.611635 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -18.873 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -347.052665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.052665 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.075 local terms energy: -106.690936 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -358.591137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.591137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.591137 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.101 local terms energy: -121.180911 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -29.961 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -318.253068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.253068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.253068 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.181 local terms energy: -105.446592 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -29.849 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -237.689791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.689791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.689791 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.423 local terms energy: -76.257846 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -16.400 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -198.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.493758 (E_RNA) where: Base-Base interactions energy: -124.328 where: short stacking energy: -60.985 Base-Backbone interact. energy: -2.242 local terms energy: -71.923631 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -110.713162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.713162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.713162 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.911 local terms energy: -66.439243 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -109.066130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.066130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.066130 (E_RNA) where: Base-Base interactions energy: -33.035 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.189 local terms energy: -75.842300 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -388.306861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.306861 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.007 local terms energy: -126.073175 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -391.412196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.412196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.412196 (E_RNA) where: Base-Base interactions energy: -268.380 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.002 local terms energy: -123.029902 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -374.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.067707 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.480 local terms energy: -126.793486 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -369.600112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.600112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.600112 (E_RNA) where: Base-Base interactions energy: -249.842 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.007 local terms energy: -119.750602 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -331.049216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.049216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.049216 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.497 local terms energy: -101.374779 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.010 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -312.881747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.881747 (E_RNA) where: Base-Base interactions energy: -211.086 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.153 local terms energy: -101.642847 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -288.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.867720 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.830 local terms energy: -96.738613 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -123.081470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.081470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.081470 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -43.979 Base-Backbone interact. energy: 0.690 local terms energy: -76.919754 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -5.416 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -168.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.252466 (E_RNA) where: Base-Base interactions energy: -85.107 where: short stacking energy: -44.155 Base-Backbone interact. energy: -0.593 local terms energy: -82.552898 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -13.728 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -129.017355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.017355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.017355 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -43.386 Base-Backbone interact. energy: -0.129 local terms energy: -75.716477 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -387.785090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785090 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.651 local terms energy: -129.189146 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -388.156064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.156064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.156064 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.132 local terms energy: -120.951984 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -384.351676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.351676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.351676 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.001 local terms energy: -124.399511 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -368.944526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.944526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944526 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.591 local terms energy: -126.794586 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -341.507111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.507111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.507111 (E_RNA) where: Base-Base interactions energy: -229.128 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.133 local terms energy: -112.246459 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -323.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.058403 (E_RNA) where: Base-Base interactions energy: -222.655 where: short stacking energy: -90.675 Base-Backbone interact. energy: 0.154 local terms energy: -100.557184 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -25.919 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -307.642555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.642555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.642555 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -86.327 Base-Backbone interact. energy: -0.439 local terms energy: -87.567661 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -113.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.577840 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -39.960 Base-Backbone interact. energy: -0.088 local terms energy: -60.326642 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -122.266224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.266224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.266224 (E_RNA) where: Base-Base interactions energy: -48.232 where: short stacking energy: -40.888 Base-Backbone interact. energy: -0.247 local terms energy: -73.786928 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -154.196275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.196275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.196275 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.537 local terms energy: -73.776030 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -398.836638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.836638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.836638 (E_RNA) where: Base-Base interactions energy: -275.029 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.003 local terms energy: -123.804670 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.347 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -395.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544805 (E_RNA) where: Base-Base interactions energy: -270.800 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.019 local terms energy: -124.726374 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -38.629 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -379.990177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.990177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990177 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.324 local terms energy: -111.408483 where: bonds (distance) C4'-P energy: -8.544 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -374.745614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.745614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745614 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.045 local terms energy: -123.764902 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.763 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -331.452144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.452144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.452144 (E_RNA) where: Base-Base interactions energy: -212.584 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.676 local terms energy: -118.193008 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -17.873 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -313.832491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.832491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.832491 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.126 local terms energy: -100.311302 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.928 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -306.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.452446 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.445 local terms energy: -88.748465 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -21.619 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -129.008138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.008138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.008138 (E_RNA) where: Base-Base interactions energy: -43.452 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.266 local terms energy: -85.289558 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -135.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.072817 (E_RNA) where: Base-Base interactions energy: -52.472 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.745 local terms energy: -81.855795 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -128.774269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.774269 (E_RNA) where: Base-Base interactions energy: -62.505 where: short stacking energy: -31.025 Base-Backbone interact. energy: -1.016 local terms energy: -65.253181 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -387.604072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.604072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.604072 (E_RNA) where: Base-Base interactions energy: -267.527 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.104 local terms energy: -119.972485 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -386.702792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.702792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.702792 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.341 local terms energy: -119.457021 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -373.433823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.433823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.433823 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.290 local terms energy: -114.039785 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -370.727983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.727983 (E_RNA) where: Base-Base interactions energy: -262.442 where: short stacking energy: -114.561 Base-Backbone interact. energy: -0.004 local terms energy: -108.281510 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -15.098 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -325.256315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.256315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256315 (E_RNA) where: Base-Base interactions energy: -212.766 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.551 local terms energy: -111.939216 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.446 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -315.563237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563237 (E_RNA) where: Base-Base interactions energy: -220.100 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.140 local terms energy: -95.322834 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -307.700418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700418 (E_RNA) where: Base-Base interactions energy: -204.075 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.774 local terms energy: -102.851639 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -119.941747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.941747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.941747 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -53.187 Base-Backbone interact. energy: -0.150 local terms energy: -62.469672 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -113.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.662972 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.398 local terms energy: -76.543548 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -115.433833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.433833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.433833 (E_RNA) where: Base-Base interactions energy: -34.347 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.705 local terms energy: -80.381503 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: 3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -398.520633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.520633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.520633 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.010 local terms energy: -123.772908 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -381.207764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207764 (E_RNA) where: Base-Base interactions energy: -253.775 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.063 local terms energy: -127.369220 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.076 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -377.124666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124666 (E_RNA) where: Base-Base interactions energy: -261.836 where: short stacking energy: -113.608 Base-Backbone interact. energy: 0.230 local terms energy: -115.517998 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.412 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -371.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.343945 (E_RNA) where: Base-Base interactions energy: -259.122 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.010 local terms energy: -112.211225 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -342.420087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.420087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420087 (E_RNA) where: Base-Base interactions energy: -233.388 where: short stacking energy: -103.204 Base-Backbone interact. energy: -0.161 local terms energy: -108.870553 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -302.315696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.315696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.315696 (E_RNA) where: Base-Base interactions energy: -201.431 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.191 local terms energy: -100.693564 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.967 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -335.833303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.833303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.833303 (E_RNA) where: Base-Base interactions energy: -225.522 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.531 local terms energy: -109.780706 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -119.969767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.969767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.969767 (E_RNA) where: Base-Base interactions energy: -44.339 where: short stacking energy: -36.550 Base-Backbone interact. energy: 1.900 local terms energy: -77.531543 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -111.183753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.183753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.183753 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.636 local terms energy: -66.815537 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -106.000944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.000944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.000944 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.173 local terms energy: -68.106800 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -3.347 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -392.549899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.549899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.549899 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.004 local terms energy: -126.988699 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -388.315709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.315709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.315709 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -117.153 Base-Backbone interact. energy: 2.350 local terms energy: -119.252249 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -388.726860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.726860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.726860 (E_RNA) where: Base-Base interactions energy: -270.254 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.122 local terms energy: -118.350689 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.631 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -378.464156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.464156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.464156 (E_RNA) where: Base-Base interactions energy: -251.363 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.012 local terms energy: -127.089644 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -322.671844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.671844 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -87.820 Base-Backbone interact. energy: -1.819 local terms energy: -109.236477 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -349.585938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.585938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585938 (E_RNA) where: Base-Base interactions energy: -234.849 where: short stacking energy: -91.710 Base-Backbone interact. energy: -0.154 local terms energy: -114.583127 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -313.636619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.636619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.636619 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -81.221 Base-Backbone interact. energy: -0.102 local terms energy: -101.953468 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.491 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -120.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.105881 (E_RNA) where: Base-Base interactions energy: -44.499 where: short stacking energy: -36.228 Base-Backbone interact. energy: -1.208 local terms energy: -74.399179 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -6.302 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -124.573091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.573091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.573091 (E_RNA) where: Base-Base interactions energy: -52.399 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.189 local terms energy: -71.984744 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -1.303 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -99.765007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.765007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765007 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -34.467 Base-Backbone interact. energy: -0.863 local terms energy: -64.287292 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -383.597019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.597019 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.130 local terms energy: -128.717687 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -378.976351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.976351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.976351 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.337 local terms energy: -116.429319 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -372.217335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.217335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.217335 (E_RNA) where: Base-Base interactions energy: -261.943 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.108 local terms energy: -110.165757 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -338.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299741 (E_RNA) where: Base-Base interactions energy: -226.356 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.005 local terms energy: -111.938508 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -29.964 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -364.400352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.400352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.400352 (E_RNA) where: Base-Base interactions energy: -251.462 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.285 local terms energy: -112.653916 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -311.141336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.141336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.141336 (E_RNA) where: Base-Base interactions energy: -211.243 where: short stacking energy: -88.158 Base-Backbone interact. energy: -0.758 local terms energy: -99.140965 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -321.956463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.956463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.956463 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.105 local terms energy: -100.128543 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -129.628600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.628600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.628600 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -49.532 Base-Backbone interact. energy: -0.019 local terms energy: -80.077337 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -10.973 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -100.814445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.814445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814445 (E_RNA) where: Base-Base interactions energy: -27.352 where: short stacking energy: -26.073 Base-Backbone interact. energy: -0.183 local terms energy: -73.279298 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -113.951774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.951774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.951774 (E_RNA) where: Base-Base interactions energy: -54.556 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.177 local terms energy: -59.219215 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -395.524192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.524192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.524192 (E_RNA) where: Base-Base interactions energy: -272.928 where: short stacking energy: -125.174 Base-Backbone interact. energy: -1.949 local terms energy: -120.646943 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.049 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -378.340361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.340361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.340361 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.046 local terms energy: -127.303617 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -35.435 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -377.460079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460079 (E_RNA) where: Base-Base interactions energy: -254.294 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.288 local terms energy: -122.877602 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -343.839169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.839169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.839169 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -96.205 Base-Backbone interact. energy: 1.644 local terms energy: -109.021600 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -370.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.078642 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.096 local terms energy: -112.952542 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -12.993 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -301.242837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242837 (E_RNA) where: Base-Base interactions energy: -199.573 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.322 local terms energy: -101.348531 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -304.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.656270 (E_RNA) where: Base-Base interactions energy: -211.634 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.110 local terms energy: -92.912353 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -20.817 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -115.615186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.615186 (E_RNA) where: Base-Base interactions energy: -35.409 where: short stacking energy: -32.811 Base-Backbone interact. energy: 0.128 local terms energy: -80.334211 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -109.724861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.724861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.724861 (E_RNA) where: Base-Base interactions energy: -41.302 where: short stacking energy: -35.741 Base-Backbone interact. energy: -0.161 local terms energy: -68.261798 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -112.655924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.655924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.655924 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -33.557 Base-Backbone interact. energy: 3.336 local terms energy: -69.047047 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -396.384127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.384127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.384127 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.790 local terms energy: -125.929502 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -384.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.658729 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.097 local terms energy: -120.749054 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -383.512067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.512067 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.049 local terms energy: -131.563594 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -375.277029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.277029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.277029 (E_RNA) where: Base-Base interactions energy: -247.394 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.031 local terms energy: -127.852095 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -35.562 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -338.331276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.331276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.331276 (E_RNA) where: Base-Base interactions energy: -226.928 where: short stacking energy: -94.174 Base-Backbone interact. energy: -1.809 local terms energy: -109.594840 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -27.660 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -313.090247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.090247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090247 (E_RNA) where: Base-Base interactions energy: -221.357 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.301 local terms energy: -91.432866 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -22.579 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: 293 Temperature: 1.200000 Total energy: -290.676300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.676300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.676300 (E_RNA) where: Base-Base interactions energy: -188.416 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.208 local terms energy: -102.052303 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -141.355392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.355392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.355392 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.675 local terms energy: -73.035739 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -105.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450142 (E_RNA) where: Base-Base interactions energy: -38.678 where: short stacking energy: -34.036 Base-Backbone interact. energy: -0.362 local terms energy: -66.409753 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -6.025 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -118.588300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.588300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.588300 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.211 local terms energy: -68.785582 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: 5.348 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -385.946197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.946197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.946197 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.612 local terms energy: -125.669864 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -385.641145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.641145 (E_RNA) where: Base-Base interactions energy: -260.758 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.042 local terms energy: -124.841581 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -37.736 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: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -381.151548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.151548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.151548 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.060 local terms energy: -118.950618 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -375.069348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.069348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.069348 (E_RNA) where: Base-Base interactions energy: -251.119 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.035 local terms energy: -123.914676 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -332.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.055156 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.105 local terms energy: -104.665764 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -26.516 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: 294 Temperature: 1.150000 Total energy: -324.836657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.836657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.836657 (E_RNA) where: Base-Base interactions energy: -213.364 where: short stacking energy: -97.465 Base-Backbone interact. energy: 0.442 local terms energy: -111.914063 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.180 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -312.537880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.537880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.537880 (E_RNA) where: Base-Base interactions energy: -209.876 where: short stacking energy: -92.029 Base-Backbone interact. energy: 2.059 local terms energy: -104.721174 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -29.214 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -126.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.304313 (E_RNA) where: Base-Base interactions energy: -55.049 where: short stacking energy: -42.249 Base-Backbone interact. energy: -0.102 local terms energy: -71.153078 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -6.800 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -106.984200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.984200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.984200 (E_RNA) where: Base-Base interactions energy: -28.511 where: short stacking energy: -26.472 Base-Backbone interact. energy: 1.521 local terms energy: -79.994479 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: 1.502 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -116.126348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.126348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.126348 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -46.642 Base-Backbone interact. energy: 0.341 local terms energy: -69.824916 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -390.582842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.582842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582842 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.049 local terms energy: -122.990826 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -383.934833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.934833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934833 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.250 local terms energy: -119.499572 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -381.210838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.210838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.210838 (E_RNA) where: Base-Base interactions energy: -256.881 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.246 local terms energy: -124.084014 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -369.122491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.122491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.122491 (E_RNA) where: Base-Base interactions energy: -253.308 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.001 local terms energy: -115.813509 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -328.054869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.054869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.054869 (E_RNA) where: Base-Base interactions energy: -216.749 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.058 local terms energy: -111.247890 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -27.563 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -328.436878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.436878 (E_RNA) where: Base-Base interactions energy: -230.355 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.246 local terms energy: -97.836819 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -301.136113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.136113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.136113 (E_RNA) where: Base-Base interactions energy: -191.605 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.279 local terms energy: -109.252971 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -120.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.126856 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -39.369 Base-Backbone interact. energy: -0.240 local terms energy: -76.986274 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -17.823 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -105.223651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.223651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.223651 (E_RNA) where: Base-Base interactions energy: -43.437 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.166 local terms energy: -61.620914 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -5.621 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -109.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.879656 (E_RNA) where: Base-Base interactions energy: -43.340 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.230 local terms energy: -66.310471 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -6.447 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -396.320069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.320069 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.080 local terms energy: -125.867491 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.928 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -385.854422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.854422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854422 (E_RNA) where: Base-Base interactions energy: -264.748 where: short stacking energy: -118.330 Base-Backbone interact. energy: 0.636 local terms energy: -121.741721 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -18.332 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -384.184796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.184796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.184796 (E_RNA) where: Base-Base interactions energy: -268.582 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.215 local terms energy: -115.387498 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.745 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -365.167250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.167250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167250 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.002 local terms energy: -106.927448 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -348.796312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.796312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.796312 (E_RNA) where: Base-Base interactions energy: -233.908 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.042 local terms energy: -114.846371 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -16.744 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -316.418302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.418302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.418302 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -92.397 Base-Backbone interact. energy: -0.140 local terms energy: -102.365506 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -304.273384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.273384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.273384 (E_RNA) where: Base-Base interactions energy: -204.965 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.314 local terms energy: -98.994117 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -23.688 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -124.255662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255662 (E_RNA) where: Base-Base interactions energy: -45.469 where: short stacking energy: -42.254 Base-Backbone interact. energy: -0.514 local terms energy: -78.272349 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -118.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.368865 (E_RNA) where: Base-Base interactions energy: -52.765 where: short stacking energy: -43.545 Base-Backbone interact. energy: 2.237 local terms energy: -67.840429 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -105.512836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.512836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.512836 (E_RNA) where: Base-Base interactions energy: -52.358 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.275 local terms energy: -52.880652 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -2.417 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -397.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.030025 (E_RNA) where: Base-Base interactions energy: -268.556 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.021 local terms energy: -128.453052 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -389.176160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.176160 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.149 local terms energy: -121.126303 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -381.336590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.336590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336590 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -116.458 Base-Backbone interact. energy: -1.109 local terms energy: -121.706161 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -344.260547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.260547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.260547 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.028 local terms energy: -106.854450 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -363.036585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.036585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.036585 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.022 local terms energy: -118.923736 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -318.892634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.892634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.892634 (E_RNA) where: Base-Base interactions energy: -224.958 where: short stacking energy: -92.164 Base-Backbone interact. energy: -0.181 local terms energy: -93.753211 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -25.723 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: 297 Temperature: 1.200000 Total energy: -299.260247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.260247 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -80.730 Base-Backbone interact. energy: -0.142 local terms energy: -85.607066 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -118.689138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.689138 (E_RNA) where: Base-Base interactions energy: -55.793 where: short stacking energy: -41.580 Base-Backbone interact. energy: 0.111 local terms energy: -63.006952 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -115.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.148394 (E_RNA) where: Base-Base interactions energy: -37.289 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.099 local terms energy: -77.760827 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -10.761 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -105.447481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.447481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.447481 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.121 local terms energy: -65.104331 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -399.968694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.968694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.968694 (E_RNA) where: Base-Base interactions energy: -274.002 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.492 local terms energy: -125.474726 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -389.557201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557201 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.214 local terms energy: -120.698472 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.412 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -363.096659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.096659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.096659 (E_RNA) where: Base-Base interactions energy: -244.284 where: short stacking energy: -107.696 Base-Backbone interact. energy: 0.649 local terms energy: -119.461631 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -340.985304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.985304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985304 (E_RNA) where: Base-Base interactions energy: -231.153 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.244 local terms energy: -109.588969 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -367.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.178618 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.045 local terms energy: -118.127851 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -310.611029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.611029 (E_RNA) where: Base-Base interactions energy: -201.884 where: short stacking energy: -85.391 Base-Backbone interact. energy: -0.687 local terms energy: -108.040086 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -306.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876191 (E_RNA) where: Base-Base interactions energy: -214.924 where: short stacking energy: -81.408 Base-Backbone interact. energy: 0.278 local terms energy: -92.230232 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -18.671 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -121.070207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.070207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.070207 (E_RNA) where: Base-Base interactions energy: -54.963 where: short stacking energy: -40.426 Base-Backbone interact. energy: -1.054 local terms energy: -65.053152 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -114.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.425655 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -45.747 Base-Backbone interact. energy: -1.036 local terms energy: -67.642222 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -128.058382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.058382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.058382 (E_RNA) where: Base-Base interactions energy: -50.823 where: short stacking energy: -37.555 Base-Backbone interact. energy: 0.368 local terms energy: -77.603383 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -394.846841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.846841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846841 (E_RNA) where: Base-Base interactions energy: -278.710 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.490 local terms energy: -115.646098 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -386.565732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565732 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.058 local terms energy: -131.383918 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -386.973851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.973851 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.292 local terms energy: -117.971257 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.071 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -363.259568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259568 (E_RNA) where: Base-Base interactions energy: -252.865 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.154 local terms energy: -110.240629 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -336.598192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.598192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.598192 (E_RNA) where: Base-Base interactions energy: -232.224 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.385 local terms energy: -103.988975 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -24.572 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -341.403298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.403298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.403298 (E_RNA) where: Base-Base interactions energy: -230.054 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.391 local terms energy: -110.958123 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -25.338 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -297.246908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.246908 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.088 local terms energy: -95.822533 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -132.297562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.297562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.297562 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -47.672 Base-Backbone interact. energy: -1.110 local terms energy: -82.818209 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -4.478 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: 299 Temperature: 1.300000 Total energy: -118.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.460423 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -35.855 Base-Backbone interact. energy: 0.078 local terms energy: -73.010631 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -108.035693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035693 (E_RNA) where: Base-Base interactions energy: -56.667 where: short stacking energy: -41.463 Base-Backbone interact. energy: -0.124 local terms energy: -51.244603 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -397.328739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.328739 (E_RNA) where: Base-Base interactions energy: -265.864 where: short stacking energy: -122.564 Base-Backbone interact. energy: 0.393 local terms energy: -131.858522 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -387.820159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.820159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.820159 (E_RNA) where: Base-Base interactions energy: -266.243 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.003 local terms energy: -121.574581 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -381.469309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.469309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.469309 (E_RNA) where: Base-Base interactions energy: -262.059 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.686 local terms energy: -118.724181 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -35.575 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: 300 Temperature: 1.050000 Total energy: -376.387552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.387552 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.168 local terms energy: -120.278786 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -19.514 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -334.147504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.147504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.147504 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.099 local terms energy: -105.863125 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -327.103044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.103044 (E_RNA) where: Base-Base interactions energy: -221.201 where: short stacking energy: -97.525 Base-Backbone interact. energy: -1.091 local terms energy: -104.811324 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -26.656 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -313.318016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.318016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.318016 (E_RNA) where: Base-Base interactions energy: -213.444 where: short stacking energy: -90.223 Base-Backbone interact. energy: -0.162 local terms energy: -99.711696 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -24.214 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: 300 Temperature: 1.250000 Total energy: -120.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108712 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -29.970 Base-Backbone interact. energy: 0.717 local terms energy: -73.814171 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -109.834926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.834926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.834926 (E_RNA) where: Base-Base interactions energy: -41.371 where: short stacking energy: -31.579 Base-Backbone interact. energy: -0.595 local terms energy: -67.868902 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -109.003728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003728 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.652 local terms energy: -69.649326 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -398.734636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.734636 (E_RNA) where: Base-Base interactions energy: -273.962 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.474 local terms energy: -124.297971 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -393.523726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.523726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.523726 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.002 local terms energy: -125.667113 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -380.719841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.719841 (E_RNA) where: Base-Base interactions energy: -257.380 where: short stacking energy: -120.787 Base-Backbone interact. energy: 0.737 local terms energy: -124.077359 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -37.999 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -368.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715401 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.081 local terms energy: -119.825539 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -318.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.581337 (E_RNA) where: Base-Base interactions energy: -218.205 where: short stacking energy: -83.607 Base-Backbone interact. energy: 0.647 local terms energy: -101.023422 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -332.718974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.718974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.718974 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -96.533 Base-Backbone interact. energy: 0.484 local terms energy: -110.920791 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -305.590003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.590003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.590003 (E_RNA) where: Base-Base interactions energy: -206.741 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.033 local terms energy: -98.816468 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -119.063970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.063970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.063970 (E_RNA) where: Base-Base interactions energy: -42.412 where: short stacking energy: -34.685 Base-Backbone interact. energy: 0.609 local terms energy: -77.260921 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -112.808051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808051 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -26.192 Base-Backbone interact. energy: -0.319 local terms energy: -67.363637 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.258 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -117.917273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.917273 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.193 local terms energy: -73.664873 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -399.638361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.638361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.638361 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.002 local terms energy: -130.368096 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -385.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432386 (E_RNA) where: Base-Base interactions energy: -253.765 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.128 local terms energy: -131.539245 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -377.531287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.531287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.531287 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.588 local terms energy: -124.071647 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -364.834193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.834193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.834193 (E_RNA) where: Base-Base interactions energy: -251.181 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.391 local terms energy: -113.262066 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -345.800156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.800156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.800156 (E_RNA) where: Base-Base interactions energy: -230.305 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.436 local terms energy: -115.059051 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.080 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -314.137878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.137878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.137878 (E_RNA) where: Base-Base interactions energy: -225.711 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.512 local terms energy: -87.915062 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.331 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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -309.138519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.138519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.138519 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.004 local terms energy: -101.300705 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -25.727 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -124.932978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.932978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.932978 (E_RNA) where: Base-Base interactions energy: -52.133 where: short stacking energy: -39.486 Base-Backbone interact. energy: 0.018 local terms energy: -72.818255 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -125.283146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.283146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.283146 (E_RNA) where: Base-Base interactions energy: -62.597 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.556 local terms energy: -62.130823 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: 3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -125.169830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.169830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.169830 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.875 local terms energy: -77.413106 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -398.989572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.989572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.989572 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.014 local terms energy: -126.104472 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -379.055849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.055849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.055849 (E_RNA) where: Base-Base interactions energy: -267.297 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.004 local terms energy: -111.754089 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.377 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: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -369.579216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.579216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579216 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.021 local terms energy: -117.180238 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -360.797783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797783 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -111.421 Base-Backbone interact. energy: -0.014 local terms energy: -104.433557 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -329.880086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880086 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.640 local terms energy: -104.096499 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -323.390185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.390185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.390185 (E_RNA) where: Base-Base interactions energy: -220.837 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.006 local terms energy: -102.546447 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -314.671912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.671912 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.034 local terms energy: -93.326445 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -23.636 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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -144.159339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.159339 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -29.728 Base-Backbone interact. energy: 2.848 local terms energy: -70.578462 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.312 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -126.239718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.239718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.239718 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.676 local terms energy: -55.313680 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -9.047 flat angles P-C4'-P energy: -1.740 tors. eta vs tors. theta energy: -5.154 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: 303 Temperature: 1.350000 Total energy: -114.318981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.318981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.318981 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.599 local terms energy: -73.076404 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -10.989 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -394.973267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.973267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.973267 (E_RNA) where: Base-Base interactions energy: -274.069 where: short stacking energy: -119.261 Base-Backbone interact. energy: -0.018 local terms energy: -120.886027 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -383.413098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.413098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.413098 (E_RNA) where: Base-Base interactions energy: -264.239 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.735 local terms energy: -118.439369 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -18.081 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -370.359266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.359266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.359266 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.040 local terms energy: -116.811432 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -33.974 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -377.604248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604248 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.950 local terms energy: -121.155722 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -337.116915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.116915 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.009 local terms energy: -109.455071 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -324.165633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.165633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.165633 (E_RNA) where: Base-Base interactions energy: -228.037 where: short stacking energy: -96.903 Base-Backbone interact. energy: 0.087 local terms energy: -96.215810 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -300.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.233425 (E_RNA) where: Base-Base interactions energy: -194.432 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.373 local terms energy: -105.428452 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -19.745 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -135.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.030956 (E_RNA) where: Base-Base interactions energy: -56.790 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.866 local terms energy: -77.374514 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -5.867 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -114.809993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.809993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.809993 (E_RNA) where: Base-Base interactions energy: -36.572 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.448 local terms energy: -77.789366 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: 3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -101.723905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.723905 (E_RNA) where: Base-Base interactions energy: -30.017 where: short stacking energy: -20.110 Base-Backbone interact. energy: 0.827 local terms energy: -72.534207 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: 5.531 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: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -398.519162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.519162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.519162 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.651 local terms energy: -131.502004 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -385.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.839699 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.076 local terms energy: -123.078894 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -378.103046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.103046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.103046 (E_RNA) where: Base-Base interactions energy: -250.200 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.333 local terms energy: -127.570746 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -361.935863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.935863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.935863 (E_RNA) where: Base-Base interactions energy: -243.531 where: short stacking energy: -111.062 Base-Backbone interact. energy: -1.411 local terms energy: -116.994002 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -342.054146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054146 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.362 local terms energy: -106.270190 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -323.004507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.004507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004507 (E_RNA) where: Base-Base interactions energy: -215.080 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.867 local terms energy: -107.057337 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -28.135 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -324.918503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.918503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.918503 (E_RNA) where: Base-Base interactions energy: -219.561 where: short stacking energy: -89.519 Base-Backbone interact. energy: -1.525 local terms energy: -103.832435 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -127.891776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.891776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.891776 (E_RNA) where: Base-Base interactions energy: -52.126 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.487 local terms energy: -75.279062 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -116.159772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.159772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.159772 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -37.077 Base-Backbone interact. energy: -0.076 local terms energy: -65.438979 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -103.148600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.148600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.148600 (E_RNA) where: Base-Base interactions energy: -48.950 where: short stacking energy: -33.886 Base-Backbone interact. energy: 3.244 local terms energy: -57.442554 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -2.027 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -386.694364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.694364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.694364 (E_RNA) where: Base-Base interactions energy: -262.115 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.012 local terms energy: -124.567862 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -381.989363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.989363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.989363 (E_RNA) where: Base-Base interactions energy: -255.086 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.042 local terms energy: -126.862182 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -382.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.753810 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.552 local terms energy: -122.850733 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.887 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -367.008328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.008328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.008328 (E_RNA) where: Base-Base interactions energy: -245.648 where: short stacking energy: -118.079 Base-Backbone interact. energy: -4.155 local terms energy: -117.205203 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -336.841617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.841617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.841617 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.619 local terms energy: -104.442039 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -27.598 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -316.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.098048 (E_RNA) where: Base-Base interactions energy: -221.020 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.237 local terms energy: -94.841590 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -17.422 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -299.169910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.169910 (E_RNA) where: Base-Base interactions energy: -208.532 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.035 local terms energy: -90.603422 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -24.389 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: 306 Temperature: 1.250000 Total energy: -117.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.471037 (E_RNA) where: Base-Base interactions energy: -42.298 where: short stacking energy: -35.438 Base-Backbone interact. energy: -2.577 local terms energy: -72.595661 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -109.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.907399 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -43.433 Base-Backbone interact. energy: -0.092 local terms energy: -66.382380 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -118.689599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.689599 (E_RNA) where: Base-Base interactions energy: -45.444 where: short stacking energy: -42.005 Base-Backbone interact. energy: -0.219 local terms energy: -73.026817 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -390.794931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.794931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794931 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.032 local terms energy: -126.096435 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -386.516072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.516072 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.306 local terms energy: -126.243650 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -377.282689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.282689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.282689 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.239 local terms energy: -119.581811 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -375.559499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.559499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.559499 (E_RNA) where: Base-Base interactions energy: -252.612 where: short stacking energy: -117.754 Base-Backbone interact. energy: 0.301 local terms energy: -123.248681 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -35.942 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -312.764151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.764151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764151 (E_RNA) where: Base-Base interactions energy: -211.342 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.014 local terms energy: -101.407765 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -307.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.638566 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.148 local terms energy: -102.961233 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -303.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.891551 (E_RNA) where: Base-Base interactions energy: -194.521 where: short stacking energy: -79.574 Base-Backbone interact. energy: 0.382 local terms energy: -109.752786 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -119.005838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.005838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.005838 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.562 local terms energy: -68.051984 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -111.671317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.671317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.671317 (E_RNA) where: Base-Base interactions energy: -48.779 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.079 local terms energy: -62.813384 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -2.145 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: 307 Temperature: 1.350000 Total energy: -113.683939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.683939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.683939 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -36.473 Base-Backbone interact. energy: 0.036 local terms energy: -75.521419 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -389.926759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926759 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -118.941 Base-Backbone interact. energy: -0.128 local terms energy: -130.754504 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -382.439486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.439486 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.001 local terms energy: -125.296700 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -391.237844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.237844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.237844 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.538 local terms energy: -123.146316 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.817 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -362.525155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.525155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.525155 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.109 local terms energy: -120.535566 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -313.281715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281715 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.771 local terms energy: -93.171414 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -311.960382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.960382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.960382 (E_RNA) where: Base-Base interactions energy: -214.006 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.074 local terms energy: -97.880760 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -311.101989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.101989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.101989 (E_RNA) where: Base-Base interactions energy: -207.300 where: short stacking energy: -84.331 Base-Backbone interact. energy: -0.125 local terms energy: -103.676827 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -159.340777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.340777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.340777 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -50.943 Base-Backbone interact. energy: -0.051 local terms energy: -81.194507 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -105.243124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.243124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243124 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -29.599 Base-Backbone interact. energy: -0.258 local terms energy: -58.124793 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: 6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -116.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.297754 (E_RNA) where: Base-Base interactions energy: -37.772 where: short stacking energy: -23.077 Base-Backbone interact. energy: 1.827 local terms energy: -80.352324 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -396.239725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.239725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.239725 (E_RNA) where: Base-Base interactions energy: -266.522 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.696 local terms energy: -129.021747 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -392.093219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093219 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.218 local terms energy: -132.068548 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.401 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -376.284188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.284188 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -107.980 Base-Backbone interact. energy: -1.204 local terms energy: -118.806702 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -381.008520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.008520 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -112.456 Base-Backbone interact. energy: -0.599 local terms energy: -125.798750 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -36.023 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -329.128209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.128209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.128209 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.357 local terms energy: -104.515791 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -317.079047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.079047 (E_RNA) where: Base-Base interactions energy: -213.397 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.731 local terms energy: -102.951203 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -295.403460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.403460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.403460 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.998 local terms energy: -102.629579 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -24.653 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: 309 Temperature: 1.250000 Total energy: -130.915585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.915585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.915585 (E_RNA) where: Base-Base interactions energy: -60.585 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.714 local terms energy: -69.616196 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -105.469293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.469293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.469293 (E_RNA) where: Base-Base interactions energy: -33.644 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.280 local terms energy: -71.544532 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -110.664743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.664743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.664743 (E_RNA) where: Base-Base interactions energy: -39.850 where: short stacking energy: -35.187 Base-Backbone interact. energy: -1.574 local terms energy: -69.240875 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -394.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.972338 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.467 local terms energy: -132.143455 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -384.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.648163 (E_RNA) where: Base-Base interactions energy: -259.972 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.019 local terms energy: -124.658063 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -369.964613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.964613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.964613 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.281 local terms energy: -123.545665 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -374.470756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.470756 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.241 local terms energy: -117.516079 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -324.191983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.191983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.191983 (E_RNA) where: Base-Base interactions energy: -213.273 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.239 local terms energy: -110.679245 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -317.771693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.771693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.771693 (E_RNA) where: Base-Base interactions energy: -213.602 where: short stacking energy: -92.216 Base-Backbone interact. energy: -1.351 local terms energy: -102.819135 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -302.218152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.218152 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.206 local terms energy: -95.471229 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -14.432 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -125.762328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.762328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.762328 (E_RNA) where: Base-Base interactions energy: -44.267 where: short stacking energy: -44.267 Base-Backbone interact. energy: 0.909 local terms energy: -82.405062 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -110.500263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.500263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.500263 (E_RNA) where: Base-Base interactions energy: -44.340 where: short stacking energy: -26.232 Base-Backbone interact. energy: 1.437 local terms energy: -67.597493 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -108.620708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.620708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.620708 (E_RNA) where: Base-Base interactions energy: -44.865 where: short stacking energy: -33.913 Base-Backbone interact. energy: -0.240 local terms energy: -63.516495 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -390.047027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.047027 (E_RNA) where: Base-Base interactions energy: -261.690 where: short stacking energy: -121.345 Base-Backbone interact. energy: 0.452 local terms energy: -128.809088 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -378.818055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818055 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.039 local terms energy: -129.127750 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -379.843522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.843522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843522 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.705 local terms energy: -121.820399 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -361.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809484 (E_RNA) where: Base-Base interactions energy: -236.071 where: short stacking energy: -96.847 Base-Backbone interact. energy: 0.473 local terms energy: -126.211771 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -34.060 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -317.745626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.745626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.745626 (E_RNA) where: Base-Base interactions energy: -220.459 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.110 local terms energy: -97.176607 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -311.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.702036 (E_RNA) where: Base-Base interactions energy: -214.177 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.782 local terms energy: -96.742606 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -25.622 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: 311 Temperature: 1.200000 Total energy: -314.466623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.466623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.466623 (E_RNA) where: Base-Base interactions energy: -226.452 where: short stacking energy: -86.316 Base-Backbone interact. energy: 0.074 local terms energy: -88.087834 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -24.213 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -128.335610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.335610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.335610 (E_RNA) where: Base-Base interactions energy: -59.368 where: short stacking energy: -39.632 Base-Backbone interact. energy: -0.796 local terms energy: -68.171501 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -7.401 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -115.721812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.721812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.721812 (E_RNA) where: Base-Base interactions energy: -44.385 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.210 local terms energy: -71.126018 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -120.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743356 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.299 local terms energy: -66.188831 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -394.895546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.895546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.895546 (E_RNA) where: Base-Base interactions energy: -262.207 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.303 local terms energy: -132.385267 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -380.172617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.172617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.172617 (E_RNA) where: Base-Base interactions energy: -251.196 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.000 local terms energy: -128.976202 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -20.889 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -380.057391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.057391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.057391 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.418 local terms energy: -122.719164 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -37.758 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -361.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755182 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.411 local terms energy: -107.242463 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -341.179930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.179930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.179930 (E_RNA) where: Base-Base interactions energy: -227.754 where: short stacking energy: -92.889 Base-Backbone interact. energy: -0.357 local terms energy: -113.068945 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -333.454855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.454855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.454855 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.241 local terms energy: -102.196913 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.621 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -318.815796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.815796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.815796 (E_RNA) where: Base-Base interactions energy: -221.025 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.207 local terms energy: -97.584263 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -126.894314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.894314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.894314 (E_RNA) where: Base-Base interactions energy: -61.908 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.130 local terms energy: -64.856798 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -111.171058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.171058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.171058 (E_RNA) where: Base-Base interactions energy: -36.887 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.124 local terms energy: -74.159512 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -109.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118774 (E_RNA) where: Base-Base interactions energy: -34.376 where: short stacking energy: -34.090 Base-Backbone interact. energy: 0.321 local terms energy: -75.063207 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -393.162941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.162941 (E_RNA) where: Base-Base interactions energy: -269.622 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.011 local terms energy: -123.529788 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -386.031786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.031786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031786 (E_RNA) where: Base-Base interactions energy: -258.216 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.019 local terms energy: -127.796861 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -38.332 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: 313 Temperature: 1.000000 Total energy: -386.311698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.311698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.311698 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.006 local terms energy: -123.730475 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -369.826314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826314 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.016 local terms energy: -123.459139 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -345.318070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.318070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.318070 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.051 local terms energy: -105.950995 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -307.739346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.739346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.739346 (E_RNA) where: Base-Base interactions energy: -224.440 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.151 local terms energy: -83.147709 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -18.868 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -309.010162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.010162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.010162 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -81.391 Base-Backbone interact. energy: -0.102 local terms energy: -96.017483 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -115.188083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.188083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.188083 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -25.715 Base-Backbone interact. energy: -0.429 local terms energy: -70.877185 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: 5.618 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -125.410121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.410121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.410121 (E_RNA) where: Base-Base interactions energy: -55.782 where: short stacking energy: -38.550 Base-Backbone interact. energy: -0.124 local terms energy: -69.504700 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -107.215660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.215660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.215660 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -34.635 Base-Backbone interact. energy: 0.001 local terms energy: -63.118844 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -391.595227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.595227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.595227 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.273 local terms energy: -126.721393 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -379.325687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.325687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.325687 (E_RNA) where: Base-Base interactions energy: -256.395 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.022 local terms energy: -122.909087 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -13.716 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -376.151720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.151720 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.067 local terms energy: -122.189743 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -364.262863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.262863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262863 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.009 local terms energy: -118.155978 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -341.073901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.073901 (E_RNA) where: Base-Base interactions energy: -233.781 where: short stacking energy: -102.052 Base-Backbone interact. energy: -0.026 local terms energy: -107.266983 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -27.043 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: 314 Temperature: 1.150000 Total energy: -313.142714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.142714 (E_RNA) where: Base-Base interactions energy: -214.306 where: short stacking energy: -87.749 Base-Backbone interact. energy: -1.505 local terms energy: -97.332602 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -297.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.383270 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.219 local terms energy: -89.215419 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -156.429787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.429787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.429787 (E_RNA) where: Base-Base interactions energy: -84.310 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.335 local terms energy: -71.784607 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -148.903584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.903584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.903584 (E_RNA) where: Base-Base interactions energy: -71.835 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.658 local terms energy: -76.411168 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -14.971 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -108.671550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.671550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.671550 (E_RNA) where: Base-Base interactions energy: -32.235 where: short stacking energy: -32.235 Base-Backbone interact. energy: -0.224 local terms energy: -76.211808 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -2.667 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: 315 Temperature: 0.900000 Total energy: -392.397772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.397772 (E_RNA) where: Base-Base interactions energy: -279.563 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.023 local terms energy: -112.812409 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.941 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: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -387.341722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.341722 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.001 local terms energy: -119.962325 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -368.636220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.636220 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.035 local terms energy: -115.010054 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -370.992475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.992475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992475 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.114 local terms energy: -114.802979 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -324.099862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.099862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099862 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.582 local terms energy: -99.330136 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -305.232892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.232892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232892 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.525 local terms energy: -109.174627 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -331.299625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.299625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.299625 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -93.335 Base-Backbone interact. energy: -0.001 local terms energy: -105.687246 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -159.607193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.607193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.607193 (E_RNA) where: Base-Base interactions energy: -81.972 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.277 local terms energy: -77.358327 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -176.308047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.308047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.308047 (E_RNA) where: Base-Base interactions energy: -99.434 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.590 local terms energy: -76.284393 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -4.576 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -111.983691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.983691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.983691 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -33.039 Base-Backbone interact. energy: 0.036 local terms energy: -78.980670 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -398.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132019 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.124 local terms energy: -128.099567 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -386.482149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.482149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.482149 (E_RNA) where: Base-Base interactions energy: -263.475 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.000 local terms energy: -123.006267 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -379.160150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160150 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.000 local terms energy: -123.689894 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -378.248409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.248409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.248409 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.032 local terms energy: -123.371130 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -21.475 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -337.021768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.021768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.021768 (E_RNA) where: Base-Base interactions energy: -227.206 where: short stacking energy: -94.386 Base-Backbone interact. energy: -0.104 local terms energy: -109.711115 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.480 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -308.662175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662175 (E_RNA) where: Base-Base interactions energy: -213.387 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.032 local terms energy: -95.242825 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -317.842712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.842712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.842712 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.462 local terms energy: -113.349711 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -27.709 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: 316 Temperature: 1.250000 Total energy: -204.354028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.354028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.354028 (E_RNA) where: Base-Base interactions energy: -119.072 where: short stacking energy: -56.942 Base-Backbone interact. energy: -0.550 local terms energy: -84.731669 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -137.599449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.599449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.599449 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -30.025 Base-Backbone interact. energy: -0.261 local terms energy: -72.617407 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -108.907132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.907132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.907132 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -38.967 Base-Backbone interact. energy: -0.573 local terms energy: -58.057059 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -395.178014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.178014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.178014 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.046 local terms energy: -128.214214 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -398.383317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.383317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.383317 (E_RNA) where: Base-Base interactions energy: -268.515 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.302 local terms energy: -129.566404 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -376.503088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.503088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.503088 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.452 local terms energy: -113.008126 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -17.629 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -371.981020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981020 (E_RNA) where: Base-Base interactions energy: -259.225 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.850 local terms energy: -111.906077 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -333.629070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.629070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.629070 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.445 local terms energy: -107.440923 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -316.801725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.801725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.801725 (E_RNA) where: Base-Base interactions energy: -219.264 where: short stacking energy: -90.719 Base-Backbone interact. energy: -0.058 local terms energy: -97.479802 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -307.072906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.072906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.072906 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -95.794 Base-Backbone interact. energy: -0.031 local terms energy: -94.953765 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -214.639573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.639573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.639573 (E_RNA) where: Base-Base interactions energy: -128.660 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.073 local terms energy: -85.907352 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -14.154 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -100.476691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.476691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.476691 (E_RNA) where: Base-Base interactions energy: -35.128 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.118 local terms energy: -65.230215 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -2.860 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -103.504944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.504944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.504944 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -32.211 Base-Backbone interact. energy: -0.164 local terms energy: -63.066835 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -1.261 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -389.176044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.176044 (E_RNA) where: Base-Base interactions energy: -258.299 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.005 local terms energy: -130.872418 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -390.694168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.694168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.694168 (E_RNA) where: Base-Base interactions energy: -258.781 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.500 local terms energy: -131.413399 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.794 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -373.262842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262842 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.148 local terms energy: -114.243213 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -368.851415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.851415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.851415 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.983 local terms energy: -127.542857 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -17.205 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -331.207955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.207955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.207955 (E_RNA) where: Base-Base interactions energy: -220.884 where: short stacking energy: -89.687 Base-Backbone interact. energy: -1.189 local terms energy: -109.134800 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -310.567795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.567795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.567795 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -84.543 Base-Backbone interact. energy: -0.518 local terms energy: -94.986457 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -21.429 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -314.324728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.324728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.324728 (E_RNA) where: Base-Base interactions energy: -214.487 where: short stacking energy: -88.266 Base-Backbone interact. energy: -0.451 local terms energy: -99.386587 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -220.070549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.070549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.070549 (E_RNA) where: Base-Base interactions energy: -133.164 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.986 local terms energy: -85.920005 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -110.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.365401 (E_RNA) where: Base-Base interactions energy: -38.688 where: short stacking energy: -35.818 Base-Backbone interact. energy: 1.933 local terms energy: -73.609951 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -118.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.888224 (E_RNA) where: Base-Base interactions energy: -51.195 where: short stacking energy: -33.563 Base-Backbone interact. energy: -0.697 local terms energy: -66.996859 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -391.327345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.327345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.327345 (E_RNA) where: Base-Base interactions energy: -256.574 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.063 local terms energy: -134.690902 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -390.273714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.273714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.273714 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.154 local terms energy: -124.025414 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -19.073 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -380.704279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.704279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.704279 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.003 local terms energy: -120.280419 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -368.424662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424662 (E_RNA) where: Base-Base interactions energy: -252.498 where: short stacking energy: -117.831 Base-Backbone interact. energy: 1.244 local terms energy: -117.171250 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -35.629 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -344.659744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.659744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.659744 (E_RNA) where: Base-Base interactions energy: -229.435 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.899 local terms energy: -114.325869 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -317.603202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.603202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603202 (E_RNA) where: Base-Base interactions energy: -211.305 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.513 local terms energy: -105.785370 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.023 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -295.699045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.699045 (E_RNA) where: Base-Base interactions energy: -198.260 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.350 local terms energy: -97.088354 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -202.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.368778 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -49.214 Base-Backbone interact. energy: 1.817 local terms energy: -89.415476 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -133.581000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.581000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.581000 (E_RNA) where: Base-Base interactions energy: -54.632 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.801 local terms energy: -78.148262 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -139.158038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.158038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.158038 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.039 local terms energy: -72.057854 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -390.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.396647 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.292 local terms energy: -124.006313 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -380.690731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.690731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.690731 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.000 local terms energy: -113.602574 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -14.786 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -385.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.981376 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.006 local terms energy: -124.220024 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.797 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: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -375.886262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886262 (E_RNA) where: Base-Base interactions energy: -259.360 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.249 local terms energy: -116.277589 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -336.493413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.493413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.493413 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -101.435 Base-Backbone interact. energy: -2.300 local terms energy: -109.237340 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -327.536493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.536493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536493 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.096 local terms energy: -103.911523 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -307.450529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.450529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.450529 (E_RNA) where: Base-Base interactions energy: -206.212 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.684 local terms energy: -100.554303 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -29.094 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -244.770585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.770585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.770585 (E_RNA) where: Base-Base interactions energy: -148.025 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.754 local terms energy: -95.991618 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -119.748168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.748168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.748168 (E_RNA) where: Base-Base interactions energy: -59.643 where: short stacking energy: -49.088 Base-Backbone interact. energy: -0.159 local terms energy: -59.946098 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -8.096 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -105.850804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850804 (E_RNA) where: Base-Base interactions energy: -30.269 where: short stacking energy: -24.880 Base-Backbone interact. energy: 0.176 local terms energy: -75.758061 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -382.885933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.885933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.885933 (E_RNA) where: Base-Base interactions energy: -262.191 where: short stacking energy: -119.090 Base-Backbone interact. energy: -0.681 local terms energy: -120.013508 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -35.965 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -390.200984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200984 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.570 local terms energy: -131.594303 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -35.615 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -375.716229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.716229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.716229 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.018 local terms energy: -118.913617 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -329.678440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.678440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.678440 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -94.332 Base-Backbone interact. energy: -0.273 local terms energy: -102.570199 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -348.578851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.578851 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.040 local terms energy: -119.353619 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -34.092 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -320.230024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.230024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.230024 (E_RNA) where: Base-Base interactions energy: -210.673 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.143 local terms energy: -109.414046 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -332.186643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.186643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.186643 (E_RNA) where: Base-Base interactions energy: -232.028 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.254 local terms energy: -99.905093 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -211.548817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548817 (E_RNA) where: Base-Base interactions energy: -132.605 where: short stacking energy: -56.933 Base-Backbone interact. energy: -0.196 local terms energy: -78.747460 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -118.464374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.464374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.464374 (E_RNA) where: Base-Base interactions energy: -41.313 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.364 local terms energy: -76.787114 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -101.648509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.648509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.648509 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -25.013 Base-Backbone interact. energy: -0.231 local terms energy: -72.174567 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -384.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.595301 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.724 local terms energy: -128.496058 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -384.893502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.893502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.893502 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.002 local terms energy: -121.212973 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -374.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.641875 (E_RNA) where: Base-Base interactions energy: -259.880 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.407 local terms energy: -114.355035 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -344.098696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.098696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.098696 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.032 local terms energy: -110.055953 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -26.618 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -327.655246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.655246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.655246 (E_RNA) where: Base-Base interactions energy: -218.587 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.099 local terms energy: -108.969856 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -357.369450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369450 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.017 local terms energy: -116.182500 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -30.429 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -306.695868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.695868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.695868 (E_RNA) where: Base-Base interactions energy: -208.615 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.033 local terms energy: -98.047959 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -196.827108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.827108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.827108 (E_RNA) where: Base-Base interactions energy: -112.179 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.245 local terms energy: -84.402703 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -115.225887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.225887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.225887 (E_RNA) where: Base-Base interactions energy: -38.911 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.067 local terms energy: -76.247820 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -110.677773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677773 (E_RNA) where: Base-Base interactions energy: -52.130 where: short stacking energy: -39.952 Base-Backbone interact. energy: 0.614 local terms energy: -59.161917 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: 4.141 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -385.090868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090868 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.228 local terms energy: -122.449206 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -377.190769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.190769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190769 (E_RNA) where: Base-Base interactions energy: -255.050 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.307 local terms energy: -121.833416 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -18.619 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -370.928701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.928701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.928701 (E_RNA) where: Base-Base interactions energy: -250.568 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.003 local terms energy: -120.358192 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -332.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622364 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.457 local terms energy: -111.875055 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -28.119 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -336.290922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.290922 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.304 local terms energy: -107.008480 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -313.160885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.160885 (E_RNA) where: Base-Base interactions energy: -220.780 where: short stacking energy: -103.745 Base-Backbone interact. energy: -1.087 local terms energy: -91.293677 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -333.145183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.145183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.145183 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.156 local terms energy: -101.329887 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -26.725 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: 323 Temperature: 1.250000 Total energy: -210.815004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.815004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.815004 (E_RNA) where: Base-Base interactions energy: -130.851 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.511 local terms energy: -79.453060 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -11.880 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -114.893204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.893204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.893204 (E_RNA) where: Base-Base interactions energy: -38.850 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.665 local terms energy: -75.378439 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -7.049 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -105.064027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.064027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.064027 (E_RNA) where: Base-Base interactions energy: -41.318 where: short stacking energy: -41.318 Base-Backbone interact. energy: -0.467 local terms energy: -63.279881 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -380.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.649594 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.444 local terms energy: -117.739341 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.298 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -386.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.393710 (E_RNA) where: Base-Base interactions energy: -258.239 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.404 local terms energy: -127.751340 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.628 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -379.657434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.657434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.657434 (E_RNA) where: Base-Base interactions energy: -253.740 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.029 local terms energy: -125.887990 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.147 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: 324 Temperature: 1.050000 Total energy: -346.468496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.468496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.468496 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.730 local terms energy: -121.842598 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.987 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -344.028857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.028857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.028857 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.013 local terms energy: -109.223827 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -310.010159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.010159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.010159 (E_RNA) where: Base-Base interactions energy: -221.550 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.201 local terms energy: -88.259194 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -348.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.076276 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.009 local terms energy: -114.760620 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -218.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.289378 (E_RNA) where: Base-Base interactions energy: -133.162 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.088 local terms energy: -85.039887 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -116.494121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.494121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.494121 (E_RNA) where: Base-Base interactions energy: -46.204 where: short stacking energy: -44.192 Base-Backbone interact. energy: -0.143 local terms energy: -70.147308 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -7.726 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -113.513012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.513012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.513012 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -32.125 Base-Backbone interact. energy: -0.274 local terms energy: -70.573357 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -397.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839573 (E_RNA) where: Base-Base interactions energy: -273.668 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.886 local terms energy: -123.285308 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.294 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -394.980291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.980291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980291 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.513 local terms energy: -135.367339 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.363 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: 325 Temperature: 1.000000 Total energy: -381.652703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.652703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.652703 (E_RNA) where: Base-Base interactions energy: -255.554 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.311 local terms energy: -125.787447 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -337.760335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.760335 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.953 local terms energy: -107.503338 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -340.897678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.897678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.897678 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -95.311 Base-Backbone interact. energy: 0.123 local terms energy: -110.535974 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -17.040 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -310.084315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.084315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.084315 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -88.686 Base-Backbone interact. energy: 0.539 local terms energy: -105.153387 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -295.008623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.008623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.008623 (E_RNA) where: Base-Base interactions energy: -197.136 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.012 local terms energy: -97.860743 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -236.411626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.411626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.411626 (E_RNA) where: Base-Base interactions energy: -156.369 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.735 local terms energy: -79.307785 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -12.884 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -112.452406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.452406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.452406 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -32.952 Base-Backbone interact. energy: -0.219 local terms energy: -69.451513 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -99.524196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524196 (E_RNA) where: Base-Base interactions energy: -28.385 where: short stacking energy: -25.467 Base-Backbone interact. energy: 0.310 local terms energy: -71.449294 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: 2.514 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -380.193261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.193261 (E_RNA) where: Base-Base interactions energy: -261.031 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.154 local terms energy: -119.008547 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -31.874 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -382.740524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.740524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.740524 (E_RNA) where: Base-Base interactions energy: -260.389 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.417 local terms energy: -121.935193 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -354.620333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620333 (E_RNA) where: Base-Base interactions energy: -238.508 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.048 local terms energy: -116.063561 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -28.999 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -361.197211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.197211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197211 (E_RNA) where: Base-Base interactions energy: -244.602 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.202 local terms energy: -116.393392 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -14.581 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -331.684464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684464 (E_RNA) where: Base-Base interactions energy: -223.863 where: short stacking energy: -91.795 Base-Backbone interact. energy: 0.784 local terms energy: -108.606300 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -30.296 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -313.707495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.707495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.707495 (E_RNA) where: Base-Base interactions energy: -204.565 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.100 local terms energy: -109.042029 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -305.081777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.081777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081777 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -83.315 Base-Backbone interact. energy: -0.547 local terms energy: -101.046380 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -250.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539258 (E_RNA) where: Base-Base interactions energy: -161.571 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.405 local terms energy: -88.562972 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -121.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.430812 (E_RNA) where: Base-Base interactions energy: -51.593 where: short stacking energy: -38.295 Base-Backbone interact. energy: 0.337 local terms energy: -70.174989 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -115.179165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.179165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.179165 (E_RNA) where: Base-Base interactions energy: -39.516 where: short stacking energy: -24.833 Base-Backbone interact. energy: -1.283 local terms energy: -74.379523 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -393.400360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.400360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.400360 (E_RNA) where: Base-Base interactions energy: -266.453 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.595 local terms energy: -126.352526 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -386.617495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617495 (E_RNA) where: Base-Base interactions energy: -265.186 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.002 local terms energy: -121.429763 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -371.345686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345686 (E_RNA) where: Base-Base interactions energy: -266.049 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.143 local terms energy: -105.153452 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.400 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -365.255105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.255105 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.220 local terms energy: -116.884267 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -331.704538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.704538 (E_RNA) where: Base-Base interactions energy: -223.748 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.196 local terms energy: -107.760294 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -27.663 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -312.934365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.934365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.934365 (E_RNA) where: Base-Base interactions energy: -221.693 where: short stacking energy: -85.882 Base-Backbone interact. energy: -0.132 local terms energy: -91.109427 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -22.527 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -305.757889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.757889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.757889 (E_RNA) where: Base-Base interactions energy: -200.592 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.021 local terms energy: -105.144256 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -261.912304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.912304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.912304 (E_RNA) where: Base-Base interactions energy: -178.357 where: short stacking energy: -73.614 Base-Backbone interact. energy: -0.062 local terms energy: -83.494080 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -5.292 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -109.750142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.750142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.750142 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -30.733 Base-Backbone interact. energy: 2.412 local terms energy: -71.527423 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -12.970 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -111.836181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.836181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.836181 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -30.740 Base-Backbone interact. energy: 0.230 local terms energy: -69.890840 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -15.691 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -399.050829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050829 (E_RNA) where: Base-Base interactions energy: -266.962 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.074 local terms energy: -132.015502 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -386.449689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.449689 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.826 local terms energy: -118.284104 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -368.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.289480 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.239 local terms energy: -116.820475 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -338.578517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.578517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.578517 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.624 local terms energy: -107.904305 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -332.174958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.174958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.174958 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.707 local terms energy: -106.192761 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.875 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -322.533613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.533613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.533613 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.094 local terms energy: -104.380262 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -302.305554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.305554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.305554 (E_RNA) where: Base-Base interactions energy: -200.045 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.034 local terms energy: -102.226799 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -27.036 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -275.435042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.435042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.435042 (E_RNA) where: Base-Base interactions energy: -183.898 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.075 local terms energy: -91.462065 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -22.684 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -118.022659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022659 (E_RNA) where: Base-Base interactions energy: -51.515 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.246 local terms energy: -66.261798 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -121.173534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.173534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.173534 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -40.658 Base-Backbone interact. energy: -0.569 local terms energy: -62.678884 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -388.009519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.009519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009519 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.061 local terms energy: -121.759785 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -382.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764010 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -111.326 Base-Backbone interact. energy: 0.562 local terms energy: -125.283222 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -381.945603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.945603 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.063 local terms energy: -129.029496 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -329.108311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.108311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.108311 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.929 local terms energy: -114.993264 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -326.724802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.724802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724802 (E_RNA) where: Base-Base interactions energy: -221.981 where: short stacking energy: -86.231 Base-Backbone interact. energy: -0.186 local terms energy: -104.557554 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -311.155941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.155941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.155941 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -90.096 Base-Backbone interact. energy: -0.330 local terms energy: -102.330978 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -25.114 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: 329 Temperature: 1.200000 Total energy: -290.385520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.385520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.385520 (E_RNA) where: Base-Base interactions energy: -193.949 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.159 local terms energy: -96.277342 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -290.555640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.555640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.555640 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.113 local terms energy: -104.388712 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -109.068440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.068440 (E_RNA) where: Base-Base interactions energy: -34.881 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.372 local terms energy: -73.815779 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -4.196 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -112.779981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.779981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.779981 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.175 local terms energy: -60.589933 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -392.492243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.492243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.492243 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.082 local terms energy: -127.270914 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.722 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -386.972195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.972195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.972195 (E_RNA) where: Base-Base interactions energy: -267.268 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.158 local terms energy: -119.546878 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -318.789464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.789464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.789464 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.154 local terms energy: -98.953761 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -370.095403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.095403 (E_RNA) where: Base-Base interactions energy: -251.841 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.058 local terms energy: -118.195728 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -358.770620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770620 (E_RNA) where: Base-Base interactions energy: -234.700 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.294 local terms energy: -123.776877 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -336.336290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.336290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.336290 (E_RNA) where: Base-Base interactions energy: -229.405 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.340 local terms energy: -106.591439 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -303.022719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.022719 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.131 local terms energy: -102.818389 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -26.054 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -307.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.023071 (E_RNA) where: Base-Base interactions energy: -212.079 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.445 local terms energy: -94.498990 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -113.139212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139212 (E_RNA) where: Base-Base interactions energy: -43.183 where: short stacking energy: -36.677 Base-Backbone interact. energy: 0.600 local terms energy: -70.555755 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -104.988612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.988612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.988612 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -17.818 Base-Backbone interact. energy: -1.433 local terms energy: -63.972224 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -11.861 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -386.979317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.979317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.979317 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.058 local terms energy: -122.760750 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -385.534471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534471 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.008 local terms energy: -126.136001 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -351.450930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.450930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450930 (E_RNA) where: Base-Base interactions energy: -239.723 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.010 local terms energy: -111.717308 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -375.457812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.457812 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.089 local terms energy: -122.422917 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -361.908429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.908429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908429 (E_RNA) where: Base-Base interactions energy: -244.290 where: short stacking energy: -108.963 Base-Backbone interact. energy: -0.273 local terms energy: -117.346045 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -330.290245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.290245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.290245 (E_RNA) where: Base-Base interactions energy: -222.966 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.105 local terms energy: -107.219860 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -301.266635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.266635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.266635 (E_RNA) where: Base-Base interactions energy: -189.091 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.245 local terms energy: -111.930532 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -279.060443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.060443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.060443 (E_RNA) where: Base-Base interactions energy: -187.583 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.385 local terms energy: -91.093279 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -115.799659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.799659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.799659 (E_RNA) where: Base-Base interactions energy: -40.096 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.245 local terms energy: -75.458876 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -127.507742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.507742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.507742 (E_RNA) where: Base-Base interactions energy: -59.113 where: short stacking energy: -50.930 Base-Backbone interact. energy: -0.080 local terms energy: -68.314705 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -399.403276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.403276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.403276 (E_RNA) where: Base-Base interactions energy: -272.464 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.001 local terms energy: -126.938350 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -389.682239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682239 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.033 local terms energy: -128.208469 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.798 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -352.191309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.191309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.191309 (E_RNA) where: Base-Base interactions energy: -239.477 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.441 local terms energy: -112.273626 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -371.239883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.239883 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -111.518 Base-Backbone interact. energy: -0.074 local terms energy: -116.661281 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -31.588 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -366.631305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.631305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631305 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.415 local terms energy: -118.748452 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -34.821 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -317.008180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.008180 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.935 local terms energy: -94.983659 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -289.817574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.817574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.817574 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -84.145 Base-Backbone interact. energy: -0.195 local terms energy: -106.174013 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -292.935234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.935234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.935234 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -84.942 Base-Backbone interact. energy: -0.086 local terms energy: -88.528932 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -121.834582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.834582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.834582 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -31.201 Base-Backbone interact. energy: -0.362 local terms energy: -71.956860 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -115.529448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.529448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.529448 (E_RNA) where: Base-Base interactions energy: -41.550 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.200 local terms energy: -73.779049 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -394.866805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.866805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866805 (E_RNA) where: Base-Base interactions energy: -261.690 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.002 local terms energy: -133.174375 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.050 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -378.971088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.971088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971088 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.044 local terms energy: -119.562297 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -339.392985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.392985 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.082 local terms energy: -110.115930 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -28.559 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -369.831561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.831561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.831561 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.352 local terms energy: -118.964488 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -346.450630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.450630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.450630 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.816 local terms energy: -102.670407 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -322.664845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.664845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.664845 (E_RNA) where: Base-Base interactions energy: -214.916 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.326 local terms energy: -107.422687 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -311.529331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.529331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.529331 (E_RNA) where: Base-Base interactions energy: -199.953 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.411 local terms energy: -111.165363 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -310.230353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.230353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.230353 (E_RNA) where: Base-Base interactions energy: -211.986 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.412 local terms energy: -97.832698 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -21.748 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -122.889120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.889120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.889120 (E_RNA) where: Base-Base interactions energy: -53.200 where: short stacking energy: -32.393 Base-Backbone interact. energy: -1.218 local terms energy: -68.471417 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -113.799466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.799466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.799466 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -37.297 Base-Backbone interact. energy: 2.147 local terms energy: -68.261128 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -3.305 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -393.383302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.383302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.383302 (E_RNA) where: Base-Base interactions energy: -264.373 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.734 local terms energy: -128.276370 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -380.156296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.156296 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.769 local terms energy: -121.111750 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -381.089564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.089564 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.001 local terms energy: -118.791978 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -328.973062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.973062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.973062 (E_RNA) where: Base-Base interactions energy: -223.286 where: short stacking energy: -84.521 Base-Backbone interact. energy: 0.279 local terms energy: -105.966224 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -22.759 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -364.532131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.532131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532131 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -110.469 Base-Backbone interact. energy: -1.793 local terms energy: -105.709114 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -333.241385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.241385 (E_RNA) where: Base-Base interactions energy: -217.946 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.294 local terms energy: -115.001331 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -30.004 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -324.612315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.612315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.612315 (E_RNA) where: Base-Base interactions energy: -215.307 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.379 local terms energy: -108.926170 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -26.995 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -296.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.190108 (E_RNA) where: Base-Base interactions energy: -194.466 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.026 local terms energy: -101.698387 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -15.386 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -129.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.053569 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -48.394 Base-Backbone interact. energy: 0.364 local terms energy: -71.908129 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -127.146155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.146155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.146155 (E_RNA) where: Base-Base interactions energy: -58.463 where: short stacking energy: -37.656 Base-Backbone interact. energy: 0.707 local terms energy: -69.390158 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -393.191130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191130 (E_RNA) where: Base-Base interactions energy: -273.125 where: short stacking energy: -123.926 Base-Backbone interact. energy: -1.544 local terms energy: -118.521497 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -14.207 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -391.963347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.963347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963347 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.002 local terms energy: -125.006527 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -369.223119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.223119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.223119 (E_RNA) where: Base-Base interactions energy: -246.418 where: short stacking energy: -114.030 Base-Backbone interact. energy: -1.277 local terms energy: -121.527579 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -362.091668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091668 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.001 local terms energy: -113.801895 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.311 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: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -336.991987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.991987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.991987 (E_RNA) where: Base-Base interactions energy: -243.184 where: short stacking energy: -92.947 Base-Backbone interact. energy: 5.437 local terms energy: -99.244708 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -326.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.652533 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.027 local terms energy: -109.939039 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -13.144 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -279.339163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.339163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.339163 (E_RNA) where: Base-Base interactions energy: -185.468 where: short stacking energy: -75.340 Base-Backbone interact. energy: -0.349 local terms energy: -93.522779 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -296.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.940666 (E_RNA) where: Base-Base interactions energy: -194.908 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.787 local terms energy: -101.245203 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.236 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -118.915017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.915017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.915017 (E_RNA) where: Base-Base interactions energy: -54.404 where: short stacking energy: -49.635 Base-Backbone interact. energy: -0.269 local terms energy: -64.241717 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -7.709 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -114.655070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.655070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.655070 (E_RNA) where: Base-Base interactions energy: -46.275 where: short stacking energy: -34.487 Base-Backbone interact. energy: 0.056 local terms energy: -68.436595 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -4.787 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: 336 Temperature: 0.900000 Total energy: -391.981474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981474 (E_RNA) where: Base-Base interactions energy: -273.596 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.262 local terms energy: -118.123691 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -377.909407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.909407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.909407 (E_RNA) where: Base-Base interactions energy: -259.786 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.605 local terms energy: -117.517905 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -377.318260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.318260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.318260 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.000 local terms energy: -122.483927 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -387.332742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.332742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332742 (E_RNA) where: Base-Base interactions energy: -255.598 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.170 local terms energy: -131.565062 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -330.396436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.396436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.396436 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.914 local terms energy: -97.180048 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -324.689935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689935 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.237 local terms energy: -101.235351 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -23.830 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -352.617234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.617234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.617234 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.630 local terms energy: -121.231309 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -248.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.420615 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.183 local terms energy: -96.525042 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -121.517781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.517781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.517781 (E_RNA) where: Base-Base interactions energy: -51.016 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.069 local terms energy: -70.433495 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -120.006457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.006457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.006457 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.663 local terms energy: -73.503090 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -395.511761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.511761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.511761 (E_RNA) where: Base-Base interactions energy: -265.719 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.338 local terms energy: -129.454744 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.531 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -389.454368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.454368 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.127 local terms energy: -128.925145 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -383.383667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383667 (E_RNA) where: Base-Base interactions energy: -266.695 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.031 local terms energy: -116.657392 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -332.584512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.584512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.584512 (E_RNA) where: Base-Base interactions energy: -225.437 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.522 local terms energy: -106.625858 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -368.232207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.232207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232207 (E_RNA) where: Base-Base interactions energy: -253.399 where: short stacking energy: -107.934 Base-Backbone interact. energy: 0.808 local terms energy: -115.640788 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -340.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.732293 (E_RNA) where: Base-Base interactions energy: -225.403 where: short stacking energy: -107.788 Base-Backbone interact. energy: 0.410 local terms energy: -115.739682 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -297.445795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.445795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.445795 (E_RNA) where: Base-Base interactions energy: -200.644 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.111 local terms energy: -96.690811 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -26.056 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -273.005082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.005082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.005082 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.897 local terms energy: -101.053078 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -129.782144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.782144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.782144 (E_RNA) where: Base-Base interactions energy: -52.389 where: short stacking energy: -43.194 Base-Backbone interact. energy: -0.371 local terms energy: -77.022388 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -115.924595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924595 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -31.559 Base-Backbone interact. energy: -3.078 local terms energy: -63.033557 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.041 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -403.828193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.828193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.828193 (E_RNA) where: Base-Base interactions energy: -273.666 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.162 local terms energy: -130.000777 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -389.881794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.881794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.881794 (E_RNA) where: Base-Base interactions energy: -262.845 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.016 local terms energy: -127.020539 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -339.443373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.443373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.443373 (E_RNA) where: Base-Base interactions energy: -227.671 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.373 local terms energy: -111.399549 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -367.691053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.691053 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.014 local terms energy: -117.460795 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.760 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -370.994613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.994613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994613 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.747 local terms energy: -126.086198 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -355.725005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.725005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.725005 (E_RNA) where: Base-Base interactions energy: -245.011 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.148 local terms energy: -110.565836 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -290.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.320595 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -80.586 Base-Backbone interact. energy: 1.446 local terms energy: -100.178211 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -300.572629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.572629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.572629 (E_RNA) where: Base-Base interactions energy: -199.316 where: short stacking energy: -91.588 Base-Backbone interact. energy: -0.011 local terms energy: -101.245595 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -113.417436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.417436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.417436 (E_RNA) where: Base-Base interactions energy: -48.848 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.219 local terms energy: -64.350905 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.307423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.307423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.307423 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.156 local terms energy: -75.951857 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -9.807 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -392.252380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.252380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252380 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.534 local terms energy: -128.460328 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -381.253884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.253884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.253884 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.160 local terms energy: -123.778129 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -341.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.753118 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.002 local terms energy: -109.182990 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -372.221765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.221765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221765 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.001 local terms energy: -120.590609 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -345.101839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101839 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -97.849 Base-Backbone interact. energy: -0.084 local terms energy: -111.284754 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -281.432326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.432326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.432326 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -83.018 Base-Backbone interact. energy: -1.090 local terms energy: -91.529773 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -342.659850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.659850 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.014 local terms energy: -103.414131 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -296.788621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.788621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.788621 (E_RNA) where: Base-Base interactions energy: -192.087 where: short stacking energy: -83.317 Base-Backbone interact. energy: -1.330 local terms energy: -103.371409 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -117.802784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.802784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.802784 (E_RNA) where: Base-Base interactions energy: -31.863 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.250 local terms energy: -85.689860 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -5.141 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -96.687161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.687161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.687161 (E_RNA) where: Base-Base interactions energy: -19.038 where: short stacking energy: -19.038 Base-Backbone interact. energy: 0.003 local terms energy: -77.652316 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -388.090497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.090497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090497 (E_RNA) where: Base-Base interactions energy: -254.893 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.028 local terms energy: -133.169939 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -395.146142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.146142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.146142 (E_RNA) where: Base-Base interactions energy: -261.171 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.061 local terms energy: -133.914768 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -378.192245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.192245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.192245 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.044 local terms energy: -124.328276 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -331.496127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.496127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.496127 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.809 local terms energy: -97.157759 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -17.156 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -372.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921316 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.094 local terms energy: -119.322977 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -294.200877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200877 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.155 local terms energy: -89.455924 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -315.763468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.763468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.763468 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.224 local terms energy: -106.623475 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -341.118865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.118865 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.057 local terms energy: -100.159934 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -117.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.826453 (E_RNA) where: Base-Base interactions energy: -56.319 where: short stacking energy: -27.177 Base-Backbone interact. energy: 2.339 local terms energy: -63.846534 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: 3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -112.421992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.421992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.421992 (E_RNA) where: Base-Base interactions energy: -39.540 where: short stacking energy: -39.540 Base-Backbone interact. energy: -1.053 local terms energy: -71.829940 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -3.382 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.085492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.085492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.085492 (E_RNA) where: Base-Base interactions energy: -273.601 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.080 local terms energy: -116.404628 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -387.807144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.807144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.807144 (E_RNA) where: Base-Base interactions energy: -265.730 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.523 local terms energy: -121.554350 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -378.094145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.094145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.094145 (E_RNA) where: Base-Base interactions energy: -255.114 where: short stacking energy: -111.984 Base-Backbone interact. energy: -1.800 local terms energy: -121.179675 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -364.518723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.518723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518723 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.002 local terms energy: -118.273564 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.547 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: 341 Temperature: 1.100000 Total energy: -328.217657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.217657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.217657 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.824 local terms energy: -100.649865 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -308.937185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.937185 (E_RNA) where: Base-Base interactions energy: -205.559 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.630 local terms energy: -102.747607 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -285.834106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.834106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.834106 (E_RNA) where: Base-Base interactions energy: -185.697 where: short stacking energy: -80.864 Base-Backbone interact. energy: -0.177 local terms energy: -99.959805 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -20.914 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -347.880439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.880439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880439 (E_RNA) where: Base-Base interactions energy: -239.848 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.233 local terms energy: -107.799550 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -117.678037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.678037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.678037 (E_RNA) where: Base-Base interactions energy: -60.800 where: short stacking energy: -31.383 Base-Backbone interact. energy: -0.095 local terms energy: -56.782484 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -11.403 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -116.302515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.302515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.302515 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.162 local terms energy: -71.278552 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -391.560848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560848 (E_RNA) where: Base-Base interactions energy: -265.305 where: short stacking energy: -114.199 Base-Backbone interact. energy: -0.003 local terms energy: -126.253159 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -373.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.742165 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -121.263 Base-Backbone interact. energy: 0.747 local terms energy: -115.666902 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -360.823560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823560 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.217 local terms energy: -110.867119 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -382.093753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.093753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.093753 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.001 local terms energy: -128.230101 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.654 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -330.758918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.758918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.758918 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -90.794 Base-Backbone interact. energy: 0.578 local terms energy: -99.135900 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -324.085558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.085558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.085558 (E_RNA) where: Base-Base interactions energy: -215.412 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.105 local terms energy: -108.568573 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -311.840413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.840413 (E_RNA) where: Base-Base interactions energy: -218.357 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.252 local terms energy: -93.231060 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -313.768950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768950 (E_RNA) where: Base-Base interactions energy: -210.567 where: short stacking energy: -92.171 Base-Backbone interact. energy: -1.060 local terms energy: -102.141749 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -110.825870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.825870 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.384 local terms energy: -61.457140 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -111.741601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.741601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.741601 (E_RNA) where: Base-Base interactions energy: -38.985 where: short stacking energy: -29.108 Base-Backbone interact. energy: -0.220 local terms energy: -72.536443 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -397.285715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.285715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.285715 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.671 local terms energy: -125.419861 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -380.640650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.640650 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.280 local terms energy: -123.417767 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -372.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616491 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.027 local terms energy: -117.341906 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -363.399301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.399301 (E_RNA) where: Base-Base interactions energy: -242.548 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.450 local terms energy: -120.400675 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -331.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.885100 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.698 local terms energy: -104.012626 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -309.903155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.903155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.903155 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.012 local terms energy: -105.541699 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -22.633 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: 343 Temperature: 1.200000 Total energy: -307.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.676754 (E_RNA) where: Base-Base interactions energy: -209.741 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.105 local terms energy: -97.830406 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.717 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -310.129397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.129397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.129397 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.215 local terms energy: -97.973663 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -120.512048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.512048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.512048 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -26.140 Base-Backbone interact. energy: -0.886 local terms energy: -66.169677 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -8.679 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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -104.462722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.462722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.462722 (E_RNA) where: Base-Base interactions energy: -31.709 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.210 local terms energy: -72.543635 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -3.689 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: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -395.473632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.473632 (E_RNA) where: Base-Base interactions energy: -269.728 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.014 local terms energy: -125.732294 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -385.299944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.299944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.299944 (E_RNA) where: Base-Base interactions energy: -266.648 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.669 local terms energy: -117.983338 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -377.142104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.142104 (E_RNA) where: Base-Base interactions energy: -257.288 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.390 local terms energy: -119.464422 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -378.338939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.338939 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.417 local terms energy: -121.671632 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -315.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.315858 (E_RNA) where: Base-Base interactions energy: -212.033 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.043 local terms energy: -103.239820 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -328.211889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.211889 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.202 local terms energy: -109.009949 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -12.535 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -349.316422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.316422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.316422 (E_RNA) where: Base-Base interactions energy: -240.252 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.219 local terms energy: -108.845482 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.574 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -307.635700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.635700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.635700 (E_RNA) where: Base-Base interactions energy: -214.605 where: short stacking energy: -79.687 Base-Backbone interact. energy: 0.959 local terms energy: -93.989620 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -112.767541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767541 (E_RNA) where: Base-Base interactions energy: -38.935 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.132 local terms energy: -73.700384 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -110.167436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.167436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.167436 (E_RNA) where: Base-Base interactions energy: -49.650 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.567 local terms energy: -59.950089 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -386.545564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.545564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.545564 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.003 local terms energy: -123.163320 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.051 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -394.697552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.697552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.697552 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.240 local terms energy: -132.334828 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -379.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.609375 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.004 local terms energy: -119.382698 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -327.614249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.614249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.614249 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.111 local terms energy: -108.433562 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -355.048758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.048758 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -111.108 Base-Backbone interact. energy: 0.296 local terms energy: -114.353491 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -345.090509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.090509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090509 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.014 local terms energy: -102.841206 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -30.653 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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -318.747305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.747305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.747305 (E_RNA) where: Base-Base interactions energy: -209.627 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.074 local terms energy: -109.047019 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -279.257598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.257598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.257598 (E_RNA) where: Base-Base interactions energy: -192.601 where: short stacking energy: -81.504 Base-Backbone interact. energy: -0.155 local terms energy: -86.501567 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -122.746185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.746185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.746185 (E_RNA) where: Base-Base interactions energy: -43.834 where: short stacking energy: -38.152 Base-Backbone interact. energy: -1.654 local terms energy: -77.258284 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -105.825992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.825992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.825992 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -36.029 Base-Backbone interact. energy: 0.477 local terms energy: -61.163383 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 6.468 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -385.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.688224 (E_RNA) where: Base-Base interactions energy: -264.265 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.276 local terms energy: -121.147923 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -388.299853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.299853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.299853 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.003 local terms energy: -122.296787 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -385.328029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.328029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.328029 (E_RNA) where: Base-Base interactions energy: -253.512 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.165 local terms energy: -131.651682 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.178 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -349.309638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.309638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.309638 (E_RNA) where: Base-Base interactions energy: -241.058 where: short stacking energy: -107.661 Base-Backbone interact. energy: 4.035 local terms energy: -112.286615 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -355.496349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.496349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.496349 (E_RNA) where: Base-Base interactions energy: -245.255 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.028 local terms energy: -110.213889 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -327.866162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.866162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866162 (E_RNA) where: Base-Base interactions energy: -224.899 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.417 local terms energy: -102.549787 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -290.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.554590 (E_RNA) where: Base-Base interactions energy: -185.894 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.711 local terms energy: -103.949446 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -280.288776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.288776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.288776 (E_RNA) where: Base-Base interactions energy: -177.640 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.637 local terms energy: -102.011529 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -18.581 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -127.186096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.186096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.186096 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -42.515 Base-Backbone interact. energy: -0.199 local terms energy: -75.556537 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -7.143 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -123.573286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.573286 (E_RNA) where: Base-Base interactions energy: -53.389 where: short stacking energy: -47.796 Base-Backbone interact. energy: 0.274 local terms energy: -70.457885 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -391.526047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.526047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.526047 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.003 local terms energy: -127.066591 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -380.413914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.413914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.413914 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -115.602 Base-Backbone interact. energy: -1.050 local terms energy: -112.054234 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -14.064 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -380.822745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.822745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.822745 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.596 local terms energy: -123.289729 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -378.201901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.201901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.201901 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.002 local terms energy: -116.192089 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -330.712576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.712576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.712576 (E_RNA) where: Base-Base interactions energy: -226.793 where: short stacking energy: -94.874 Base-Backbone interact. energy: -0.040 local terms energy: -103.879666 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -304.037200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.037200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037200 (E_RNA) where: Base-Base interactions energy: -207.550 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.202 local terms energy: -96.285217 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -21.189 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: 347 Temperature: 1.200000 Total energy: -298.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.523684 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.038 local terms energy: -98.465486 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -286.759246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.759246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.759246 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -79.335 Base-Backbone interact. energy: 0.110 local terms energy: -104.826597 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -20.767 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -111.060163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.060163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.060163 (E_RNA) where: Base-Base interactions energy: -45.495 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.273 local terms energy: -65.292267 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -99.649783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.649783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.649783 (E_RNA) where: Base-Base interactions energy: -36.354 where: short stacking energy: -26.796 Base-Backbone interact. energy: -1.000 local terms energy: -62.295897 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -400.334763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.334763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.334763 (E_RNA) where: Base-Base interactions energy: -272.430 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.003 local terms energy: -127.901023 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.806 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -391.042044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.042044 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.630 local terms energy: -126.985011 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -378.042459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.042459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.042459 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.751 local terms energy: -123.531610 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -374.051101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.051101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.051101 (E_RNA) where: Base-Base interactions energy: -246.046 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.003 local terms energy: -128.002426 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.631 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -342.626451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.626451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.626451 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -93.130 Base-Backbone interact. energy: -0.049 local terms energy: -111.926644 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -312.934298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.934298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.934298 (E_RNA) where: Base-Base interactions energy: -206.401 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.128 local terms energy: -106.404594 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -12.505 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: 348 Temperature: 1.200000 Total energy: -285.926230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.926230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.926230 (E_RNA) where: Base-Base interactions energy: -197.283 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.408 local terms energy: -88.234751 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -247.208008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.208008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.208008 (E_RNA) where: Base-Base interactions energy: -159.831 where: short stacking energy: -63.985 Base-Backbone interact. energy: -1.342 local terms energy: -86.034642 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -117.689687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.689687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.689687 (E_RNA) where: Base-Base interactions energy: -47.796 where: short stacking energy: -26.288 Base-Backbone interact. energy: 0.511 local terms energy: -70.404603 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -108.715631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.715631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.715631 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.686 local terms energy: -73.507466 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: 6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -388.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.571004 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.031 local terms energy: -123.934148 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -385.019962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.019962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.019962 (E_RNA) where: Base-Base interactions energy: -258.351 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.022 local terms energy: -126.646161 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -377.995887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.995887 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.664 local terms energy: -110.620615 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -348.228614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.228614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.228614 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.115 local terms energy: -110.165325 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -338.186775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.186775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.186775 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.391 local terms energy: -110.099898 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -15.226 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -297.703895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.703895 (E_RNA) where: Base-Base interactions energy: -190.970 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.124 local terms energy: -106.609110 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -320.343030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.343030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.343030 (E_RNA) where: Base-Base interactions energy: -213.124 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.093 local terms energy: -107.126018 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.097 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -241.728799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.728799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728799 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -68.037 Base-Backbone interact. energy: -0.746 local terms energy: -87.987330 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -20.273 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: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -111.564871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.564871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.564871 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.011 local terms energy: -62.959730 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -113.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.688886 (E_RNA) where: Base-Base interactions energy: -36.191 where: short stacking energy: -34.634 Base-Backbone interact. energy: -2.633 local terms energy: -74.864659 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -392.193953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.193953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.193953 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.066 local terms energy: -130.502228 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -37.654 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -385.410954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.410954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.410954 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.091 local terms energy: -120.983066 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -378.176460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176460 (E_RNA) where: Base-Base interactions energy: -266.243 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.703 local terms energy: -111.230892 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -329.104629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.104629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.104629 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -101.105 Base-Backbone interact. energy: -1.488 local terms energy: -108.222150 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -347.575521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.575521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.575521 (E_RNA) where: Base-Base interactions energy: -235.989 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.039 local terms energy: -111.547263 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -326.897280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.897280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.897280 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.001 local terms energy: -112.768000 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -253.269057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.269057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.269057 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -65.065 Base-Backbone interact. energy: -1.159 local terms energy: -79.736210 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -19.206 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -285.558259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.558259 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -73.034 Base-Backbone interact. energy: -1.225 local terms energy: -89.614099 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -112.007753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.007753 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -45.534 Base-Backbone interact. energy: -0.051 local terms energy: -48.706565 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -3.642 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -119.987734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.987734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.987734 (E_RNA) where: Base-Base interactions energy: -54.875 where: short stacking energy: -42.284 Base-Backbone interact. energy: -1.042 local terms energy: -64.071098 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -4.795 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -392.521361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.521361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.521361 (E_RNA) where: Base-Base interactions energy: -262.196 where: short stacking energy: -110.041 Base-Backbone interact. energy: -0.421 local terms energy: -129.904803 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -389.091434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.091434 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.007 local terms energy: -119.811591 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -377.767611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.767611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767611 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.015 local terms energy: -112.100835 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -33.974 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -359.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.195174 (E_RNA) where: Base-Base interactions energy: -244.515 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.010 local terms energy: -114.671002 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -337.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.168330 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.393 local terms energy: -104.454368 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -310.297997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.297997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297997 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.703 local terms energy: -105.617461 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -223.416135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.416135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.416135 (E_RNA) where: Base-Base interactions energy: -143.987 where: short stacking energy: -66.497 Base-Backbone interact. energy: -1.129 local terms energy: -78.300303 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -299.241318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.241318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241318 (E_RNA) where: Base-Base interactions energy: -199.782 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.010 local terms energy: -99.449524 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -116.360686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.360686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.360686 (E_RNA) where: Base-Base interactions energy: -50.166 where: short stacking energy: -35.595 Base-Backbone interact. energy: -0.704 local terms energy: -65.491050 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: 0.496 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -105.839315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.839315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839315 (E_RNA) where: Base-Base interactions energy: -35.775 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.360 local terms energy: -69.704939 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -392.932169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.932169 (E_RNA) where: Base-Base interactions energy: -272.487 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.019 local terms energy: -120.425826 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -385.190096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.190096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.190096 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.002 local terms energy: -113.596333 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -372.702190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.702190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.702190 (E_RNA) where: Base-Base interactions energy: -253.148 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.307 local terms energy: -119.247393 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -376.296444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296444 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.777 local terms energy: -118.081376 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -326.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.329848 (E_RNA) where: Base-Base interactions energy: -222.719 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.665 local terms energy: -102.945140 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -305.800195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.800195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.800195 (E_RNA) where: Base-Base interactions energy: -206.185 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.291 local terms energy: -99.323969 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -24.350 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -320.620642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.620642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.620642 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.234 local terms energy: -104.798234 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -224.754315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.754315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.754315 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -64.257 Base-Backbone interact. energy: -0.793 local terms energy: -89.858533 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -127.792853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.792853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.792853 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -30.956 Base-Backbone interact. energy: -1.535 local terms energy: -68.382413 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -126.522315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.522315 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -39.596 Base-Backbone interact. energy: -0.240 local terms energy: -84.018651 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.283315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.283315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283315 (E_RNA) where: Base-Base interactions energy: -266.842 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.095 local terms energy: -127.346288 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.127 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -384.933873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933873 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.158 local terms energy: -125.309316 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -35.216 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -387.357893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357893 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.877 local terms energy: -127.169445 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -355.332664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.332664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.332664 (E_RNA) where: Base-Base interactions energy: -241.445 where: short stacking energy: -94.586 Base-Backbone interact. energy: 0.485 local terms energy: -114.372157 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -366.972569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.972569 (E_RNA) where: Base-Base interactions energy: -256.481 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.004 local terms energy: -110.487214 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -35.138 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -313.873046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.873046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.873046 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -84.245 Base-Backbone interact. energy: -1.850 local terms energy: -95.904724 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -301.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.224216 (E_RNA) where: Base-Base interactions energy: -202.405 where: short stacking energy: -88.622 Base-Backbone interact. energy: 0.191 local terms energy: -99.010668 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -253.883267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.883267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.883267 (E_RNA) where: Base-Base interactions energy: -172.657 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.250 local terms energy: -80.976404 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -17.584 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: 353 Temperature: 1.300000 Total energy: -115.116561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.116561 (E_RNA) where: Base-Base interactions energy: -37.753 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.562 local terms energy: -76.801122 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -3.401 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -114.311143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.311143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.311143 (E_RNA) where: Base-Base interactions energy: -35.427 where: short stacking energy: -25.983 Base-Backbone interact. energy: -0.259 local terms energy: -78.625591 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -394.856249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.856249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.856249 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.001 local terms energy: -123.460766 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.065 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -382.796374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.796374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.796374 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.016 local terms energy: -126.904384 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.547 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -380.504714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504714 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.652 local terms energy: -121.520596 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.026 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -350.181349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.181349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.181349 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.205 local terms energy: -110.838335 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -367.465349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465349 (E_RNA) where: Base-Base interactions energy: -245.110 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.008 local terms energy: -122.347971 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -338.087029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.087029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.087029 (E_RNA) where: Base-Base interactions energy: -235.233 where: short stacking energy: -92.291 Base-Backbone interact. energy: -0.923 local terms energy: -101.930811 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -258.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.594814 (E_RNA) where: Base-Base interactions energy: -174.702 where: short stacking energy: -75.256 Base-Backbone interact. energy: -0.153 local terms energy: -83.739914 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -286.109722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.109722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.109722 (E_RNA) where: Base-Base interactions energy: -189.086 where: short stacking energy: -81.931 Base-Backbone interact. energy: -0.272 local terms energy: -96.752139 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -116.416287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.416287 (E_RNA) where: Base-Base interactions energy: -52.351 where: short stacking energy: -42.103 Base-Backbone interact. energy: 0.305 local terms energy: -64.370347 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -121.323512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.323512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.323512 (E_RNA) where: Base-Base interactions energy: -54.249 where: short stacking energy: -54.249 Base-Backbone interact. energy: 2.743 local terms energy: -69.817673 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -391.482310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.482310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.482310 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.001 local terms energy: -127.197604 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -386.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298828 (E_RNA) where: Base-Base interactions energy: -269.301 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.790 local terms energy: -116.207904 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -376.458097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.458097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458097 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.055 local terms energy: -130.899827 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -356.305298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.305298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.305298 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -102.044 Base-Backbone interact. energy: -0.006 local terms energy: -114.417372 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -341.822521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.822521 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.058 local terms energy: -109.529569 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -23.852 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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -322.567622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.567622 (E_RNA) where: Base-Base interactions energy: -218.142 where: short stacking energy: -89.094 Base-Backbone interact. energy: -0.501 local terms energy: -103.924709 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -287.952674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.952674 (E_RNA) where: Base-Base interactions energy: -197.160 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.525 local terms energy: -90.267854 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -278.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.143449 (E_RNA) where: Base-Base interactions energy: -174.309 where: short stacking energy: -74.394 Base-Backbone interact. energy: 1.632 local terms energy: -105.466446 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -114.609933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.609933 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -38.937 Base-Backbone interact. energy: -2.070 local terms energy: -64.331060 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -103.940913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.940913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.940913 (E_RNA) where: Base-Base interactions energy: -27.076 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.436 local terms energy: -76.429541 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -2.140 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -391.170994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.170994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.170994 (E_RNA) where: Base-Base interactions energy: -266.966 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.774 local terms energy: -123.431095 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.410 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -387.237366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.237366 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -110.835 Base-Backbone interact. energy: -1.859 local terms energy: -128.297732 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.888 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -367.566487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.566487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.566487 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -110.379 Base-Backbone interact. energy: -0.022 local terms energy: -122.429663 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -381.677342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.677342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677342 (E_RNA) where: Base-Base interactions energy: -264.830 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.190 local terms energy: -116.657888 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -323.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791662 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -88.360 Base-Backbone interact. energy: -0.251 local terms energy: -96.936975 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -22.712 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -314.856748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.856748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.856748 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -80.003 Base-Backbone interact. energy: -1.182 local terms energy: -99.079226 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -297.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.737245 (E_RNA) where: Base-Base interactions energy: -196.623 where: short stacking energy: -87.779 Base-Backbone interact. energy: 2.214 local terms energy: -103.328388 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -278.606239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.606239 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -72.074 Base-Backbone interact. energy: -0.105 local terms energy: -86.726450 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -117.827859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.827859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.827859 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -48.151 Base-Backbone interact. energy: 0.028 local terms energy: -69.163817 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -118.330831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.330831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.330831 (E_RNA) where: Base-Base interactions energy: -46.929 where: short stacking energy: -46.929 Base-Backbone interact. energy: 1.842 local terms energy: -73.244010 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -385.602844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.602844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.602844 (E_RNA) where: Base-Base interactions energy: -259.288 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.619 local terms energy: -125.695735 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -380.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363747 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.000 local terms energy: -118.591090 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -365.473632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.473632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.473632 (E_RNA) where: Base-Base interactions energy: -247.671 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.690 local terms energy: -117.112477 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -32.972 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -364.180271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.180271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.180271 (E_RNA) where: Base-Base interactions energy: -246.688 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.166 local terms energy: -117.325618 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -327.849344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.849344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.849344 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.257 local terms energy: -101.532237 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -324.391084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391084 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.672 local terms energy: -108.961350 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -284.825915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.825915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.825915 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -80.528 Base-Backbone interact. energy: 1.293 local terms energy: -111.136455 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -24.973 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -241.661792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.661792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.661792 (E_RNA) where: Base-Base interactions energy: -154.117 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.163 local terms energy: -87.382251 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -7.170 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -118.120554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.120554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.120554 (E_RNA) where: Base-Base interactions energy: -59.904 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.346 local terms energy: -57.871338 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -2.987 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -110.692090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.692090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.692090 (E_RNA) where: Base-Base interactions energy: -29.042 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.270 local terms energy: -81.379254 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.917 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -394.191285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.191285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191285 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.787 local terms energy: -118.451306 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -10.390 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -388.608552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.608552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.608552 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.785 local terms energy: -125.851920 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.367 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -376.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421670 (E_RNA) where: Base-Base interactions energy: -256.529 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.258 local terms energy: -119.634723 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -369.465651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.465651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.465651 (E_RNA) where: Base-Base interactions energy: -256.561 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.012 local terms energy: -112.892437 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -321.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.995676 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.474 local terms energy: -111.449719 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -311.958204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.958204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.958204 (E_RNA) where: Base-Base interactions energy: -207.249 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.015 local terms energy: -104.694994 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -20.398 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -283.486667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.486667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.486667 (E_RNA) where: Base-Base interactions energy: -175.041 where: short stacking energy: -83.455 Base-Backbone interact. energy: 0.007 local terms energy: -108.452920 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -228.918911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.918911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.918911 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.551 local terms energy: -86.505759 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -18.016 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: 358 Temperature: 1.300000 Total energy: -127.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.157975 (E_RNA) where: Base-Base interactions energy: -53.735 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.538 local terms energy: -72.885193 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -103.878770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878770 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.364 local terms energy: -69.915582 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -396.746236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.746236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.746236 (E_RNA) where: Base-Base interactions energy: -267.894 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.218 local terms energy: -128.634209 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -383.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.875842 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.830 local terms energy: -117.248380 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -378.935354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.935354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935354 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.117 local terms energy: -115.393823 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -357.455987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.455987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455987 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -101.309 Base-Backbone interact. energy: -0.827 local terms energy: -113.442786 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -30.968 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -324.559607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559607 (E_RNA) where: Base-Base interactions energy: -233.104 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.412 local terms energy: -91.043728 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -330.436145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.436145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.436145 (E_RNA) where: Base-Base interactions energy: -219.095 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.314 local terms energy: -111.026655 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -277.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.967803 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -89.192 Base-Backbone interact. energy: 1.864 local terms energy: -81.290931 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -249.215434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215434 (E_RNA) where: Base-Base interactions energy: -152.318 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.243 local terms energy: -96.655181 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -128.508323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508323 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -49.192 Base-Backbone interact. energy: -0.058 local terms energy: -78.922036 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -137.502113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.502113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.502113 (E_RNA) where: Base-Base interactions energy: -55.153 where: short stacking energy: -37.193 Base-Backbone interact. energy: -0.244 local terms energy: -82.105732 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -383.091527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091527 (E_RNA) where: Base-Base interactions energy: -262.224 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.570 local terms energy: -120.297370 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.425 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -400.715793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.715793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.715793 (E_RNA) where: Base-Base interactions energy: -275.700 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.010 local terms energy: -125.005957 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -384.079823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.079823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.079823 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.214 local terms energy: -128.374420 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.243 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -367.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463461 (E_RNA) where: Base-Base interactions energy: -256.468 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.638 local terms energy: -110.356479 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -312.415081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.415081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.415081 (E_RNA) where: Base-Base interactions energy: -217.188 where: short stacking energy: -86.462 Base-Backbone interact. energy: 0.040 local terms energy: -95.266418 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -24.025 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -308.726557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.726557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.726557 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.515 local terms energy: -94.240217 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -23.940 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -257.508340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508340 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.552 local terms energy: -105.234568 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -299.045024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.045024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.045024 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.464 local terms energy: -99.648125 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -122.765042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.765042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.765042 (E_RNA) where: Base-Base interactions energy: -65.876 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.776 local terms energy: -56.112950 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -107.551746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.551746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.551746 (E_RNA) where: Base-Base interactions energy: -29.535 where: short stacking energy: -29.535 Base-Backbone interact. energy: -0.367 local terms energy: -77.650152 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.313 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -383.218676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.218676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.218676 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.001 local terms energy: -130.014652 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -385.334960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.334960 (E_RNA) where: Base-Base interactions energy: -253.310 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.061 local terms energy: -131.964493 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -369.685049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.685049 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.134 local terms energy: -117.028792 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -374.001657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.001657 (E_RNA) where: Base-Base interactions energy: -245.859 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.440 local terms energy: -127.703398 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -314.177887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.177887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.177887 (E_RNA) where: Base-Base interactions energy: -206.249 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.650 local terms energy: -107.278984 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -26.046 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -323.414789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.414789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.414789 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.118 local terms energy: -95.934924 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -300.742195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.742195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.742195 (E_RNA) where: Base-Base interactions energy: -195.338 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.570 local terms energy: -104.833845 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -293.512487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.512487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.512487 (E_RNA) where: Base-Base interactions energy: -194.699 where: short stacking energy: -88.324 Base-Backbone interact. energy: 1.750 local terms energy: -100.563232 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -116.986013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.986013 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.440 local terms energy: -66.207241 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -4.696 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -106.651989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.651989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.651989 (E_RNA) where: Base-Base interactions energy: -33.219 where: short stacking energy: -31.655 Base-Backbone interact. energy: 2.114 local terms energy: -75.546364 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -392.001942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.001942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.001942 (E_RNA) where: Base-Base interactions energy: -263.825 where: short stacking energy: -114.003 Base-Backbone interact. energy: -3.200 local terms energy: -124.976622 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -38.810 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -382.838128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.838128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.838128 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.431 local terms energy: -121.422843 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.936 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -372.643413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.643413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.643413 (E_RNA) where: Base-Base interactions energy: -257.055 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.030 local terms energy: -115.558527 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -37.974 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -370.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690076 (E_RNA) where: Base-Base interactions energy: -256.801 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.765 local terms energy: -113.124282 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -335.788734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.788734 (E_RNA) where: Base-Base interactions energy: -231.709 where: short stacking energy: -99.610 Base-Backbone interact. energy: -0.174 local terms energy: -103.906421 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -316.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.920611 (E_RNA) where: Base-Base interactions energy: -212.340 where: short stacking energy: -87.219 Base-Backbone interact. energy: 0.470 local terms energy: -105.050319 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -25.036 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -295.218246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.218246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.218246 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.042 local terms energy: -98.681524 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -27.056 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -280.808370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.808370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.808370 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.758 local terms energy: -93.971525 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -123.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.979646 (E_RNA) where: Base-Base interactions energy: -57.205 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.714 local terms energy: -66.059747 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: 3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -114.483633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.483633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483633 (E_RNA) where: Base-Base interactions energy: -43.714 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.024 local terms energy: -70.745505 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -390.597601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.597601 (E_RNA) where: Base-Base interactions energy: -262.742 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.109 local terms energy: -127.746304 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -391.692461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.692461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.692461 (E_RNA) where: Base-Base interactions energy: -262.577 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.056 local terms energy: -129.059671 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.025 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -348.995152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.995152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995152 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -108.917 Base-Backbone interact. energy: 0.542 local terms energy: -113.319667 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -377.603432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.603432 (E_RNA) where: Base-Base interactions energy: -256.141 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.097 local terms energy: -121.365380 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -326.627673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.627673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.627673 (E_RNA) where: Base-Base interactions energy: -220.175 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.169 local terms energy: -106.284072 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -27.462 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: 363 Temperature: 1.150000 Total energy: -285.994151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.994151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.994151 (E_RNA) where: Base-Base interactions energy: -203.796 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.842 local terms energy: -81.356447 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -10.448 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -277.340003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.340003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.340003 (E_RNA) where: Base-Base interactions energy: -193.729 where: short stacking energy: -87.690 Base-Backbone interact. energy: 0.372 local terms energy: -83.983035 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -260.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.359021 (E_RNA) where: Base-Base interactions energy: -172.909 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.298 local terms energy: -87.151870 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -17.335 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: 363 Temperature: 1.300000 Total energy: -107.706911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.706911 (E_RNA) where: Base-Base interactions energy: -37.023 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.135 local terms energy: -70.549341 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -14.931 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -111.794316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.794316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.794316 (E_RNA) where: Base-Base interactions energy: -38.282 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.106 local terms energy: -73.405977 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -391.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.208375 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.416 local terms energy: -129.259533 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -382.274359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.274359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.274359 (E_RNA) where: Base-Base interactions energy: -257.990 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.798 local terms energy: -123.486908 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -387.399210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.399210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.399210 (E_RNA) where: Base-Base interactions energy: -266.556 where: short stacking energy: -120.900 Base-Backbone interact. energy: -0.108 local terms energy: -120.734901 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -335.081282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.081282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081282 (E_RNA) where: Base-Base interactions energy: -222.583 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.048 local terms energy: -112.450572 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -359.197073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.197073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197073 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -100.838 Base-Backbone interact. energy: -0.164 local terms energy: -122.410498 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -323.565504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.565504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.565504 (E_RNA) where: Base-Base interactions energy: -228.064 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.539 local terms energy: -94.963188 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -303.116161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.116161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.116161 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -95.797 Base-Backbone interact. energy: -1.476 local terms energy: -97.679279 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -246.462828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.462828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.462828 (E_RNA) where: Base-Base interactions energy: -153.753 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.592 local terms energy: -92.118204 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -123.722816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.722816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.722816 (E_RNA) where: Base-Base interactions energy: -39.825 where: short stacking energy: -34.255 Base-Backbone interact. energy: 0.062 local terms energy: -83.959615 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -101.650208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.650208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.650208 (E_RNA) where: Base-Base interactions energy: -23.397 where: short stacking energy: -20.551 Base-Backbone interact. energy: -1.083 local terms energy: -77.170255 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: 4.165 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -397.503334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.503334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.503334 (E_RNA) where: Base-Base interactions energy: -272.443 where: short stacking energy: -122.012 Base-Backbone interact. energy: -0.001 local terms energy: -125.059457 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -379.786346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.786346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.786346 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.708 local terms energy: -127.799271 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.226 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -376.908729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908729 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.016 local terms energy: -123.046540 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -326.966277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.966277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.966277 (E_RNA) where: Base-Base interactions energy: -212.741 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.870 local terms energy: -113.354638 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -324.191246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.191246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.191246 (E_RNA) where: Base-Base interactions energy: -213.187 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.208 local terms energy: -110.795358 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -321.257835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.257835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.257835 (E_RNA) where: Base-Base interactions energy: -224.033 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.171 local terms energy: -97.053749 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -305.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.989901 (E_RNA) where: Base-Base interactions energy: -204.214 where: short stacking energy: -92.123 Base-Backbone interact. energy: 0.118 local terms energy: -101.893968 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -271.149813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.149813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.149813 (E_RNA) where: Base-Base interactions energy: -175.423 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.954 local terms energy: -94.772832 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -109.370101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.370101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.370101 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -33.759 Base-Backbone interact. energy: -1.238 local terms energy: -63.848746 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 2.126 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -108.843634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843634 (E_RNA) where: Base-Base interactions energy: -41.388 where: short stacking energy: -32.813 Base-Backbone interact. energy: 0.204 local terms energy: -67.659494 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -391.804951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.804951 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.001 local terms energy: -125.914431 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.749 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -385.419321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.419321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.419321 (E_RNA) where: Base-Base interactions energy: -258.246 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.045 local terms energy: -127.127753 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -389.853840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.853840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.853840 (E_RNA) where: Base-Base interactions energy: -268.743 where: short stacking energy: -120.174 Base-Backbone interact. energy: 0.612 local terms energy: -121.722922 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -364.531875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.531875 (E_RNA) where: Base-Base interactions energy: -251.616 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.001 local terms energy: -112.914865 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -328.357685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357685 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.184 local terms energy: -101.464657 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -323.951821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.951821 (E_RNA) where: Base-Base interactions energy: -220.576 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.260 local terms energy: -103.116014 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -27.181 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -286.900431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.900431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.900431 (E_RNA) where: Base-Base interactions energy: -193.996 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.166 local terms energy: -92.737593 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -297.915129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.915129 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.065 local terms energy: -95.098266 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -108.459316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.459316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.459316 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -39.186 Base-Backbone interact. energy: -0.156 local terms energy: -68.162969 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.585 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -111.626160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.626160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.626160 (E_RNA) where: Base-Base interactions energy: -49.871 where: short stacking energy: -33.373 Base-Backbone interact. energy: 0.364 local terms energy: -62.119427 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -394.081333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.081333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.081333 (E_RNA) where: Base-Base interactions energy: -268.499 where: short stacking energy: -123.637 Base-Backbone interact. energy: 1.938 local terms energy: -127.520243 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -397.000108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.000108 (E_RNA) where: Base-Base interactions energy: -273.009 where: short stacking energy: -119.267 Base-Backbone interact. energy: 1.584 local terms energy: -125.574198 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -374.075470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.075470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075470 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.141 local terms energy: -120.087987 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -373.472168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.472168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472168 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.023 local terms energy: -117.122832 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -345.227052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.227052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.227052 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.898 local terms energy: -110.410437 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -27.136 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -316.058323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.058323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.058323 (E_RNA) where: Base-Base interactions energy: -217.872 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.069 local terms energy: -98.116531 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -22.268 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -267.650628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.650628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.650628 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -66.350 Base-Backbone interact. energy: 0.110 local terms energy: -94.354302 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -302.374700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.374700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374700 (E_RNA) where: Base-Base interactions energy: -202.581 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.097 local terms energy: -99.696780 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -114.838333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.838333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.838333 (E_RNA) where: Base-Base interactions energy: -37.226 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.086 local terms energy: -77.526835 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.495757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.495757 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.212 local terms energy: -68.528363 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -390.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.287328 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.221 local terms energy: -127.144410 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.559 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -391.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.826362 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.528 local terms energy: -130.411511 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -380.758234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758234 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.535 local terms energy: -121.767423 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -35.575 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -372.039737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039737 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.062 local terms energy: -112.916507 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -313.304113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.304113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.304113 (E_RNA) where: Base-Base interactions energy: -201.098 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.224 local terms energy: -111.982108 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -336.355630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.355630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.355630 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.764 local terms energy: -103.885711 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -300.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.227252 (E_RNA) where: Base-Base interactions energy: -205.042 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.246 local terms energy: -94.939025 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -274.979879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.979879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.979879 (E_RNA) where: Base-Base interactions energy: -191.279 where: short stacking energy: -88.842 Base-Backbone interact. energy: 2.069 local terms energy: -85.770718 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -130.147233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.147233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.147233 (E_RNA) where: Base-Base interactions energy: -67.877 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.584 local terms energy: -61.686487 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -6.624 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -112.628116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.628116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.628116 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.077 local terms energy: -76.755498 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -402.874569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.874569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.874569 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.590 local terms energy: -132.223001 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -34.037 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -391.754443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.754443 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -120.066 Base-Backbone interact. energy: -1.122 local terms energy: -119.680809 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -381.063654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.063654 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -113.566 Base-Backbone interact. energy: -1.235 local terms energy: -128.837461 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -38.633 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -369.035656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.035656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.035656 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.132 local terms energy: -118.484709 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -12.334 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -316.162787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.162787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.162787 (E_RNA) where: Base-Base interactions energy: -213.492 where: short stacking energy: -89.898 Base-Backbone interact. energy: 1.495 local terms energy: -104.166292 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -27.272 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -353.748065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.748065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.748065 (E_RNA) where: Base-Base interactions energy: -244.429 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.201 local terms energy: -109.117879 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.933 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -309.694689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.694689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.694689 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.682 local terms energy: -106.937916 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -272.839332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.839332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.839332 (E_RNA) where: Base-Base interactions energy: -179.742 where: short stacking energy: -73.795 Base-Backbone interact. energy: -0.357 local terms energy: -92.740431 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -123.572915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.572915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.572915 (E_RNA) where: Base-Base interactions energy: -48.643 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.051 local terms energy: -74.879288 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -104.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.955449 (E_RNA) where: Base-Base interactions energy: -39.750 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.299 local terms energy: -64.905949 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: 3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -393.418988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.418988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.418988 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.012 local terms energy: -113.506643 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -33.266 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: 370 Temperature: 0.950000 Total energy: -390.039478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.039478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.039478 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.017 local terms energy: -122.439440 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -372.451997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.451997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.451997 (E_RNA) where: Base-Base interactions energy: -247.989 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.245 local terms energy: -124.218408 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.833 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -364.775249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.775249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.775249 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.203 local terms energy: -110.904899 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -359.128471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128471 (E_RNA) where: Base-Base interactions energy: -246.219 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.468 local terms energy: -112.441858 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -320.228184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.228184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228184 (E_RNA) where: Base-Base interactions energy: -220.105 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.105 local terms energy: -100.018526 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -306.514338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.514338 (E_RNA) where: Base-Base interactions energy: -198.570 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.054 local terms energy: -107.890197 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -274.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.004789 (E_RNA) where: Base-Base interactions energy: -182.768 where: short stacking energy: -73.024 Base-Backbone interact. energy: -2.199 local terms energy: -89.037550 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -125.852956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.852956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.852956 (E_RNA) where: Base-Base interactions energy: -48.828 where: short stacking energy: -34.641 Base-Backbone interact. energy: -0.459 local terms energy: -76.566172 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -12.826 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -101.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.613430 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -38.189 Base-Backbone interact. energy: 0.074 local terms energy: -62.561228 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -395.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.758393 (E_RNA) where: Base-Base interactions energy: -273.387 where: short stacking energy: -118.442 Base-Backbone interact. energy: 0.544 local terms energy: -122.914814 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.123 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -386.730487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.730487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.730487 (E_RNA) where: Base-Base interactions energy: -263.260 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.378 local terms energy: -123.092226 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -18.271 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -384.335708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.335708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335708 (E_RNA) where: Base-Base interactions energy: -254.971 where: short stacking energy: -117.901 Base-Backbone interact. energy: -0.098 local terms energy: -129.267268 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -39.322 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: 371 Temperature: 1.050000 Total energy: -375.551678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.551678 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -120.466 Base-Backbone interact. energy: 2.466 local terms energy: -124.596999 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -370.747851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.747851 (E_RNA) where: Base-Base interactions energy: -251.598 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.239 local terms energy: -118.910066 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -299.829361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.829361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.829361 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -83.253 Base-Backbone interact. energy: -0.142 local terms energy: -102.268430 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -23.000 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -315.469339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469339 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.387 local terms energy: -89.019711 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -23.178 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -280.206600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.206600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.206600 (E_RNA) where: Base-Base interactions energy: -193.451 where: short stacking energy: -87.306 Base-Backbone interact. energy: -0.743 local terms energy: -86.012269 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -109.038684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.038684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.038684 (E_RNA) where: Base-Base interactions energy: -35.778 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.112 local terms energy: -73.148214 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -105.877829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.877829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.877829 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.166 local terms energy: -65.903325 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -6.867 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.317495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.317495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.317495 (E_RNA) where: Base-Base interactions energy: -273.459 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.132 local terms energy: -113.726810 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -383.838451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838451 (E_RNA) where: Base-Base interactions energy: -263.023 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.689 local terms energy: -120.126616 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -378.878521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.878521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.878521 (E_RNA) where: Base-Base interactions energy: -259.873 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.578 local terms energy: -118.427987 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -367.656340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.656340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656340 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.092 local terms energy: -120.849327 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -361.398709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398709 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.008 local terms energy: -114.375092 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.616 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -298.033514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.033514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.033514 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -89.867 Base-Backbone interact. energy: 0.118 local terms energy: -94.102549 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -314.436937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.436937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.436937 (E_RNA) where: Base-Base interactions energy: -209.543 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.041 local terms energy: -104.853051 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -14.778 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -296.866330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.866330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.866330 (E_RNA) where: Base-Base interactions energy: -197.696 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.096 local terms energy: -99.074852 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -113.276571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.276571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.276571 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.879 local terms energy: -71.906313 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -98.528275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.528275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528275 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.933 local terms energy: -62.855563 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -8.445 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -397.541163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.541163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.541163 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.000 local terms energy: -126.668082 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -384.436294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.436294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.436294 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.651 local terms energy: -116.298970 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -381.815347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.815347 (E_RNA) where: Base-Base interactions energy: -254.942 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.726 local terms energy: -126.148187 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -357.648488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.648488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648488 (E_RNA) where: Base-Base interactions energy: -242.611 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.412 local terms energy: -114.624840 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -18.813 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -354.427688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.427688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.427688 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.053 local terms energy: -117.616217 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.629 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -330.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.279797 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.773 local terms energy: -108.629297 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -264.797050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797050 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.237 local terms energy: -104.167257 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -21.569 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -282.185351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.185351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.185351 (E_RNA) where: Base-Base interactions energy: -179.938 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.142 local terms energy: -102.105428 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -18.156 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -120.423633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.423633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.423633 (E_RNA) where: Base-Base interactions energy: -52.171 where: short stacking energy: -45.841 Base-Backbone interact. energy: -0.176 local terms energy: -68.076470 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -95.071104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.071104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.071104 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -26.783 Base-Backbone interact. energy: -0.303 local terms energy: -62.833613 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -9.519 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -390.323529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.323529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.323529 (E_RNA) where: Base-Base interactions energy: -270.881 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.074 local terms energy: -119.368404 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -383.731092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.731092 (E_RNA) where: Base-Base interactions energy: -262.409 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.245 local terms energy: -121.077263 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -375.807040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.807040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.807040 (E_RNA) where: Base-Base interactions energy: -261.654 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.143 local terms energy: -114.009731 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -16.480 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -375.136244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.136244 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.002 local terms energy: -119.787143 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -335.610635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.610635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.610635 (E_RNA) where: Base-Base interactions energy: -234.272 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.668 local terms energy: -100.671259 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -346.227458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.227458 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.457 local terms energy: -114.556866 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -292.963707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.963707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.963707 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.080 local terms energy: -101.293121 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -236.543611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.543611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.543611 (E_RNA) where: Base-Base interactions energy: -141.253 where: short stacking energy: -56.120 Base-Backbone interact. energy: -1.073 local terms energy: -94.217084 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -116.220114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.220114 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.435 local terms energy: -72.688515 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -2.668 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: 374 Temperature: 1.350000 Total energy: -104.991916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.991916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.991916 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -22.820 Base-Backbone interact. energy: 1.105 local terms energy: -57.545577 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -11.706 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -397.096153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.096153 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.205 local terms energy: -131.794531 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -387.281603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281603 (E_RNA) where: Base-Base interactions energy: -263.153 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.062 local terms energy: -124.066609 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -383.792012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.792012 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.006 local terms energy: -121.462043 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -351.214888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.214888 (E_RNA) where: Base-Base interactions energy: -239.885 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.517 local terms energy: -110.812371 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -349.042656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042656 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.489 local terms energy: -109.962272 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -305.979146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.979146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.979146 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.334 local terms energy: -106.067771 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -345.105753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.105753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.105753 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.165 local terms energy: -113.695446 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -31.208 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -214.665783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.665783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.665783 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -62.812 Base-Backbone interact. energy: -0.809 local terms energy: -85.146535 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -119.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.575296 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -37.671 Base-Backbone interact. energy: -0.414 local terms energy: -78.840617 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -8.612 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -108.438811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.438811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.438811 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.552 local terms energy: -68.318489 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -388.664183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.664183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.664183 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -119.345 Base-Backbone interact. energy: -0.004 local terms energy: -123.187925 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -382.676767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.676767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.676767 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.724 local terms energy: -127.694102 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -376.219890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.219890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.219890 (E_RNA) where: Base-Base interactions energy: -257.717 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.084 local terms energy: -118.419297 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -32.766 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: 376 Temperature: 1.050000 Total energy: -341.607154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.607154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.607154 (E_RNA) where: Base-Base interactions energy: -232.543 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.277 local terms energy: -108.787426 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -365.716644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.716644 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.037 local terms energy: -124.483488 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -316.036445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.036445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.036445 (E_RNA) where: Base-Base interactions energy: -205.656 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.137 local terms energy: -110.244022 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.996 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -328.756063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.756063 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.298 local terms energy: -99.578951 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -216.932718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.932718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.932718 (E_RNA) where: Base-Base interactions energy: -138.376 where: short stacking energy: -68.241 Base-Backbone interact. energy: 0.512 local terms energy: -79.068783 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -125.805012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.805012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.805012 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -46.923 Base-Backbone interact. energy: -0.051 local terms energy: -67.868741 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -3.642 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -108.718523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.718523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.718523 (E_RNA) where: Base-Base interactions energy: -38.872 where: short stacking energy: -36.207 Base-Backbone interact. energy: -0.141 local terms energy: -69.705505 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -12.907 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: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -393.006381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.006381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.006381 (E_RNA) where: Base-Base interactions energy: -265.785 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.023 local terms energy: -127.198225 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -387.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228430 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.006 local terms energy: -126.575997 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -40.085 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: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -379.080384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.080384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.080384 (E_RNA) where: Base-Base interactions energy: -257.410 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.474 local terms energy: -121.196130 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -359.482598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.482598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.482598 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.010 local terms energy: -114.570417 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -330.655078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.655078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655078 (E_RNA) where: Base-Base interactions energy: -230.735 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.035 local terms energy: -99.885312 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -32.354 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -308.860272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.860272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.860272 (E_RNA) where: Base-Base interactions energy: -206.570 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.332 local terms energy: -101.958544 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -27.455 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -284.683465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.683465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.683465 (E_RNA) where: Base-Base interactions energy: -186.663 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.649 local terms energy: -97.371575 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -215.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.415574 (E_RNA) where: Base-Base interactions energy: -135.943 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.146 local terms energy: -79.326696 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -111.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.058042 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.301 local terms energy: -71.349471 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -109.460262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.460262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.460262 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -42.831 Base-Backbone interact. energy: -1.025 local terms energy: -65.471370 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -3.935 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -401.093569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.093569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.093569 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.529 local terms energy: -129.171791 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -384.891754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.891754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.891754 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.013 local terms energy: -125.740320 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -372.265915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.265915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.265915 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.120 local terms energy: -118.709545 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.700 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -369.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.258996 (E_RNA) where: Base-Base interactions energy: -247.167 where: short stacking energy: -109.467 Base-Backbone interact. energy: 0.365 local terms energy: -122.456706 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -32.807 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -326.591878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.591878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.591878 (E_RNA) where: Base-Base interactions energy: -229.258 where: short stacking energy: -93.913 Base-Backbone interact. energy: 1.758 local terms energy: -99.091818 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -307.069344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.069344 (E_RNA) where: Base-Base interactions energy: -218.039 where: short stacking energy: -81.881 Base-Backbone interact. energy: -0.241 local terms energy: -88.788893 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -21.797 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -300.384060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.384060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.384060 (E_RNA) where: Base-Base interactions energy: -211.867 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.046 local terms energy: -88.470802 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -8.628 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -26.051 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -214.601399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.601399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.601399 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -60.338 Base-Backbone interact. energy: -1.108 local terms energy: -87.557781 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -10.516 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -116.234142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.234142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.234142 (E_RNA) where: Base-Base interactions energy: -46.985 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.356 local terms energy: -68.892542 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -107.854374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.854374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.854374 (E_RNA) where: Base-Base interactions energy: -59.929 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.656 local terms energy: -47.269374 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: 10.991 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -401.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.179749 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.037 local terms energy: -129.460332 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.038 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -389.601859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.601859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.601859 (E_RNA) where: Base-Base interactions energy: -261.659 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.002 local terms energy: -127.941112 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -370.869749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.869749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.869749 (E_RNA) where: Base-Base interactions energy: -253.330 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.007 local terms energy: -117.532734 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -38.061 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -369.939897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.939897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.939897 (E_RNA) where: Base-Base interactions energy: -261.218 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.011 local terms energy: -108.711399 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -335.542354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.542354 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.031 local terms energy: -104.836462 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -14.852 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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -308.968507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.968507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.968507 (E_RNA) where: Base-Base interactions energy: -201.461 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.081 local terms energy: -107.426127 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -25.034 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -305.706821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.706821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706821 (E_RNA) where: Base-Base interactions energy: -211.476 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.018 local terms energy: -94.212926 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -12.525 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: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -213.480303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.480303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480303 (E_RNA) where: Base-Base interactions energy: -132.642 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.021 local terms energy: -80.817320 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -14.097 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -110.100473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.100473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.100473 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.655 local terms energy: -65.031905 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -110.501559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.501559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.501559 (E_RNA) where: Base-Base interactions energy: -43.537 where: short stacking energy: -38.737 Base-Backbone interact. energy: 2.345 local terms energy: -69.309489 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -3.514 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -386.850771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850771 (E_RNA) where: Base-Base interactions energy: -260.160 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.009 local terms energy: -126.682029 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -390.771725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.771725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.771725 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -121.220 Base-Backbone interact. energy: 0.503 local terms energy: -123.247145 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -363.182947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.182947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182947 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -109.132 Base-Backbone interact. energy: 0.922 local terms energy: -122.665200 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -371.961991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.961991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.961991 (E_RNA) where: Base-Base interactions energy: -256.302 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.001 local terms energy: -115.658702 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -317.464751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464751 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.078 local terms energy: -102.747524 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -320.532917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.532917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532917 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -94.917 Base-Backbone interact. energy: -0.384 local terms energy: -102.337799 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -26.215 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -308.130896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130896 (E_RNA) where: Base-Base interactions energy: -200.910 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.083 local terms energy: -107.138089 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -15.388 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -239.567551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.567551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.567551 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -68.219 Base-Backbone interact. energy: 0.499 local terms energy: -81.493949 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -109.550599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.550599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.550599 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -31.236 Base-Backbone interact. energy: -0.290 local terms energy: -65.995031 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: 5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -103.299313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.299313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.299313 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -16.873 Base-Backbone interact. energy: 0.039 local terms energy: -68.316457 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -391.784018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.784018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.784018 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.788 local terms energy: -128.281524 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -372.516826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.516826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.516826 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.133 local terms energy: -113.928883 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -378.332035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.332035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.332035 (E_RNA) where: Base-Base interactions energy: -255.003 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.523 local terms energy: -122.806269 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -370.883454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.883454 (E_RNA) where: Base-Base interactions energy: -251.295 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.788 local terms energy: -118.800552 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -321.536400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.536400 (E_RNA) where: Base-Base interactions energy: -213.307 where: short stacking energy: -99.101 Base-Backbone interact. energy: -0.314 local terms energy: -107.915135 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -322.749926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.749926 (E_RNA) where: Base-Base interactions energy: -218.517 where: short stacking energy: -92.404 Base-Backbone interact. energy: -0.229 local terms energy: -104.003173 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -25.056 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -325.485309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.485309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485309 (E_RNA) where: Base-Base interactions energy: -226.338 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.035 local terms energy: -99.111932 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -204.252749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.252749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.252749 (E_RNA) where: Base-Base interactions energy: -133.939 where: short stacking energy: -50.062 Base-Backbone interact. energy: 0.160 local terms energy: -70.473515 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -115.739632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.739632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.739632 (E_RNA) where: Base-Base interactions energy: -52.930 where: short stacking energy: -38.655 Base-Backbone interact. energy: -1.014 local terms energy: -61.795140 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -105.238986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.238986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.238986 (E_RNA) where: Base-Base interactions energy: -39.960 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.043 local terms energy: -65.235733 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -5.081 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -388.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200761 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.010 local terms energy: -125.882491 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -387.923658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923658 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -121.133 Base-Backbone interact. energy: -0.099 local terms energy: -122.789200 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -380.928489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.928489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.928489 (E_RNA) where: Base-Base interactions energy: -252.883 where: short stacking energy: -112.452 Base-Backbone interact. energy: -1.293 local terms energy: -126.752519 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.395311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.395311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395311 (E_RNA) where: Base-Base interactions energy: -256.225 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.002 local terms energy: -112.168303 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -310.209983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.209983 (E_RNA) where: Base-Base interactions energy: -201.869 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.791 local terms energy: -107.549981 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -20.412 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -346.246727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.246727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246727 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.020 local terms energy: -114.583958 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -322.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.074171 (E_RNA) where: Base-Base interactions energy: -209.668 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.004 local terms energy: -112.401850 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -223.915393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.915393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.915393 (E_RNA) where: Base-Base interactions energy: -135.594 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.941 local terms energy: -87.380732 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -124.668998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.668998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.668998 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.890 local terms energy: -75.257714 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -6.870 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.085822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.085822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.085822 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.109 local terms energy: -70.065980 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -391.275599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.275599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.275599 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.157 local terms energy: -121.419157 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -388.245298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.245298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245298 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.058 local terms energy: -122.639446 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.533 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -368.058383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.058383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.058383 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.003 local terms energy: -114.471756 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -367.457585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.457585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.457585 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.051 local terms energy: -114.766630 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -34.430 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -344.018964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.018964 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.080 local terms energy: -120.936117 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -33.062 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -348.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.632258 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.008 local terms energy: -116.198170 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -31.096 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -323.350834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.350834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.350834 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.055 local terms energy: -105.981106 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -27.006 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -204.139977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.139977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.139977 (E_RNA) where: Base-Base interactions energy: -117.948 where: short stacking energy: -56.645 Base-Backbone interact. energy: -1.170 local terms energy: -85.022233 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -127.375232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.375232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.375232 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -42.775 Base-Backbone interact. energy: 1.152 local terms energy: -74.913520 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -117.384291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.384291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.384291 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.233 local terms energy: -72.398673 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -379.059923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.059923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.059923 (E_RNA) where: Base-Base interactions energy: -260.164 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.087 local terms energy: -118.808821 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -385.268849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.268849 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.489 local terms energy: -122.486884 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -379.533850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.533850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.533850 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.416 local terms energy: -118.234873 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -363.973488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.973488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.973488 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -106.004 Base-Backbone interact. energy: -0.007 local terms energy: -124.060143 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -363.839681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.839681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.839681 (E_RNA) where: Base-Base interactions energy: -247.914 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.008 local terms energy: -115.917919 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -290.217193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.217193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.217193 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -84.853 Base-Backbone interact. energy: 0.440 local terms energy: -94.482278 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -303.552691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552691 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.177 local terms energy: -99.865510 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -232.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.207007 (E_RNA) where: Base-Base interactions energy: -141.491 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.301 local terms energy: -90.415287 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -104.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.076968 (E_RNA) where: Base-Base interactions energy: -36.167 where: short stacking energy: -30.152 Base-Backbone interact. energy: 0.027 local terms energy: -67.937124 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -122.197957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.197957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.197957 (E_RNA) where: Base-Base interactions energy: -52.295 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.991 local terms energy: -68.911502 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -12.576 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -393.135842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.135842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.135842 (E_RNA) where: Base-Base interactions energy: -263.533 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.013 local terms energy: -129.590054 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -394.916939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.916939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916939 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.014 local terms energy: -130.242886 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.848 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: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -365.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.795524 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.001 local terms energy: -116.904760 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -361.197836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.197836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197836 (E_RNA) where: Base-Base interactions energy: -248.149 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.303 local terms energy: -112.745637 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -354.379749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.379749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379749 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.109 local terms energy: -117.956628 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -318.670127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.670127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.670127 (E_RNA) where: Base-Base interactions energy: -201.583 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.124 local terms energy: -116.962642 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -309.972830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.972830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.972830 (E_RNA) where: Base-Base interactions energy: -205.545 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.352 local terms energy: -104.076202 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -230.317137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.317137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.317137 (E_RNA) where: Base-Base interactions energy: -141.777 where: short stacking energy: -61.531 Base-Backbone interact. energy: -0.684 local terms energy: -87.857032 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -118.117087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.117087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.117087 (E_RNA) where: Base-Base interactions energy: -47.789 where: short stacking energy: -36.099 Base-Backbone interact. energy: -1.070 local terms energy: -69.257650 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -118.280659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.280659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.280659 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -43.711 Base-Backbone interact. energy: -0.117 local terms energy: -74.044337 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -389.428923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.428923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.428923 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -119.567 Base-Backbone interact. energy: -1.720 local terms energy: -126.976750 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -386.128135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.128135 (E_RNA) where: Base-Base interactions energy: -265.898 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.042 local terms energy: -120.188645 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -373.781180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.781180 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.032 local terms energy: -119.258446 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.922 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -368.394882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.394882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.394882 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.002 local terms energy: -119.912750 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -13.783 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -355.860888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.860888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.860888 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.238 local terms energy: -120.295855 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.383 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -318.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780051 (E_RNA) where: Base-Base interactions energy: -212.831 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.012 local terms energy: -105.936627 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -296.279874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.279874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.279874 (E_RNA) where: Base-Base interactions energy: -203.899 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.257 local terms energy: -92.123810 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -20.435 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -220.718593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.718593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718593 (E_RNA) where: Base-Base interactions energy: -146.180 where: short stacking energy: -55.150 Base-Backbone interact. energy: -0.811 local terms energy: -73.728432 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -7.125 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: 386 Temperature: 1.300000 Total energy: -122.628325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.628325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.628325 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.084 local terms energy: -75.190537 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -107.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.975130 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -31.474 Base-Backbone interact. energy: -1.679 local terms energy: -68.236695 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.874 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: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -396.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.819867 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.562 local terms energy: -127.018256 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -380.212033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.212033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.212033 (E_RNA) where: Base-Base interactions energy: -252.633 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.660 local terms energy: -126.919203 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -381.074826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.074826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.074826 (E_RNA) where: Base-Base interactions energy: -253.622 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.153 local terms energy: -127.300313 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -361.777396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777396 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.003 local terms energy: -116.157881 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -370.551420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.551420 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.002 local terms energy: -116.351414 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -330.236978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.236978 (E_RNA) where: Base-Base interactions energy: -215.614 where: short stacking energy: -91.526 Base-Backbone interact. energy: -0.103 local terms energy: -114.519655 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -304.226249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.226249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.226249 (E_RNA) where: Base-Base interactions energy: -207.130 where: short stacking energy: -95.375 Base-Backbone interact. energy: 0.462 local terms energy: -97.557888 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -16.617 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -245.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.248691 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -70.957 Base-Backbone interact. energy: 0.390 local terms energy: -82.845699 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -106.609413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.609413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.609413 (E_RNA) where: Base-Base interactions energy: -32.393 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.523 local terms energy: -73.694203 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -106.059927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059927 (E_RNA) where: Base-Base interactions energy: -29.602 where: short stacking energy: -27.686 Base-Backbone interact. energy: -0.209 local terms energy: -76.248836 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -400.976153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.976153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.976153 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.012 local terms energy: -130.550423 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -388.950410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.950410 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.064 local terms energy: -122.880268 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -384.438909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.438909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.438909 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.002 local terms energy: -123.174007 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -373.166884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166884 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -110.884 Base-Backbone interact. energy: -0.766 local terms energy: -121.401261 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -364.889460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.889460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.889460 (E_RNA) where: Base-Base interactions energy: -247.604 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.637 local terms energy: -116.648634 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.998 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -314.656833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656833 (E_RNA) where: Base-Base interactions energy: -214.762 where: short stacking energy: -84.896 Base-Backbone interact. energy: -1.027 local terms energy: -98.868028 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -27.579 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: 388 Temperature: 1.200000 Total energy: -316.305604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.305604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.305604 (E_RNA) where: Base-Base interactions energy: -207.652 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.001 local terms energy: -108.652181 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -30.152 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -246.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365910 (E_RNA) where: Base-Base interactions energy: -163.957 where: short stacking energy: -69.907 Base-Backbone interact. energy: -1.312 local terms energy: -81.096858 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -107.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.442354 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.141 local terms energy: -65.239740 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -122.320751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.320751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.320751 (E_RNA) where: Base-Base interactions energy: -45.479 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.212 local terms energy: -76.630080 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -384.131020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131020 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.013 local terms energy: -120.869213 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -391.776092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.776092 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -118.268 Base-Backbone interact. energy: -1.312 local terms energy: -124.858443 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.380 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -370.115806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.115806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115806 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.002 local terms energy: -117.109878 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.874 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -375.709411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.709411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.709411 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.080 local terms energy: -121.135508 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -354.677942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.677942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677942 (E_RNA) where: Base-Base interactions energy: -246.384 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.033 local terms energy: -108.260401 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -30.196 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -324.820417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.820417 (E_RNA) where: Base-Base interactions energy: -220.365 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.457 local terms energy: -103.998756 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -299.154492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.154492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.154492 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.120 local terms energy: -98.952248 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -269.159771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.159771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.159771 (E_RNA) where: Base-Base interactions energy: -173.356 where: short stacking energy: -74.044 Base-Backbone interact. energy: 0.884 local terms energy: -96.687332 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -117.511571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.511571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.511571 (E_RNA) where: Base-Base interactions energy: -53.951 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.553 local terms energy: -63.007802 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -120.772501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.772501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.772501 (E_RNA) where: Base-Base interactions energy: -52.169 where: short stacking energy: -38.566 Base-Backbone interact. energy: -0.427 local terms energy: -68.175815 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -395.536763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536763 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.252 local terms energy: -130.096057 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.389 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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -379.915028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.915028 (E_RNA) where: Base-Base interactions energy: -258.230 where: short stacking energy: -118.171 Base-Backbone interact. energy: -1.494 local terms energy: -120.190982 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -32.675 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -368.883968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.883968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883968 (E_RNA) where: Base-Base interactions energy: -254.766 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.517 local terms energy: -113.600760 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.444 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -369.959232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.959232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.959232 (E_RNA) where: Base-Base interactions energy: -249.256 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.653 local terms energy: -120.050562 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -359.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.841743 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.127 local terms energy: -109.081652 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -283.363447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.363447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.363447 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.595 local terms energy: -90.205982 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -315.795424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.795424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.795424 (E_RNA) where: Base-Base interactions energy: -214.471 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.006 local terms energy: -101.318166 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.999 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -228.923558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.923558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.923558 (E_RNA) where: Base-Base interactions energy: -138.970 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.355 local terms energy: -89.599006 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -107.569559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.569559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.569559 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.348 local terms energy: -66.763947 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -0.204 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -113.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.098562 (E_RNA) where: Base-Base interactions energy: -44.203 where: short stacking energy: -37.129 Base-Backbone interact. energy: -0.372 local terms energy: -68.522861 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -386.392795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.392795 (E_RNA) where: Base-Base interactions energy: -267.546 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.001 local terms energy: -118.845896 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -385.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.915117 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -121.373 Base-Backbone interact. energy: -1.122 local terms energy: -118.919292 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -380.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.741773 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.285 local terms energy: -117.960289 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -371.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.620930 (E_RNA) where: Base-Base interactions energy: -252.740 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.004 local terms energy: -118.876633 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -362.998930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.998930 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.463 local terms energy: -113.738940 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -31.744 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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -339.288967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.288967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.288967 (E_RNA) where: Base-Base interactions energy: -230.417 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.074 local terms energy: -108.797887 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -291.556207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.556207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.556207 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.417 local terms energy: -89.943707 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -237.189906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.189906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.189906 (E_RNA) where: Base-Base interactions energy: -153.009 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.484 local terms energy: -83.697307 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -19.832 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -123.115153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.115153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.115153 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -41.852 Base-Backbone interact. energy: -0.085 local terms energy: -74.957467 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -121.429979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.429979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.429979 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -38.173 Base-Backbone interact. energy: -0.253 local terms energy: -62.688923 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -393.942104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.942104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.942104 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.002 local terms energy: -128.840793 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -21.138 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -388.239505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239505 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.150 local terms energy: -120.184291 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -385.078561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.078561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.078561 (E_RNA) where: Base-Base interactions energy: -260.941 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.003 local terms energy: -124.134614 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -373.620080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.620080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.620080 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -116.880 Base-Backbone interact. energy: -0.017 local terms energy: -129.558793 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -371.255427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.255427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255427 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.980 local terms energy: -111.226681 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -321.979053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.979053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.979053 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.257 local terms energy: -92.944849 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -260.554483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.554483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.554483 (E_RNA) where: Base-Base interactions energy: -169.137 where: short stacking energy: -73.284 Base-Backbone interact. energy: 0.421 local terms energy: -91.838916 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -15.708 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -238.774241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.774241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.774241 (E_RNA) where: Base-Base interactions energy: -148.870 where: short stacking energy: -69.031 Base-Backbone interact. energy: 0.460 local terms energy: -90.364931 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -112.951501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.951501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.951501 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -29.705 Base-Backbone interact. energy: 1.796 local terms energy: -74.062475 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -7.185 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -115.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.351472 (E_RNA) where: Base-Base interactions energy: -38.724 where: short stacking energy: -36.382 Base-Backbone interact. energy: 0.205 local terms energy: -76.832407 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -393.053409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.053409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.053409 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.530 local terms energy: -127.196998 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -383.205732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.205732 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -116.289 Base-Backbone interact. energy: -1.166 local terms energy: -121.591526 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -381.109851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.109851 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.171 local terms energy: -122.396012 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -373.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780793 (E_RNA) where: Base-Base interactions energy: -256.882 where: short stacking energy: -107.180 Base-Backbone interact. energy: -0.005 local terms energy: -116.894469 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -372.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.582268 (E_RNA) where: Base-Base interactions energy: -248.841 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.154 local terms energy: -123.586913 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -20.964 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -317.040002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.040002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.040002 (E_RNA) where: Base-Base interactions energy: -212.115 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.359 local terms energy: -104.566030 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -263.885711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.885711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.885711 (E_RNA) where: Base-Base interactions energy: -174.582 where: short stacking energy: -90.465 Base-Backbone interact. energy: -0.630 local terms energy: -88.673585 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -225.869197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.869197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.869197 (E_RNA) where: Base-Base interactions energy: -135.203 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.398 local terms energy: -90.267805 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -13.817 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -113.563085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.563085 (E_RNA) where: Base-Base interactions energy: -50.810 where: short stacking energy: -36.779 Base-Backbone interact. energy: -0.263 local terms energy: -62.490147 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -113.256098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.256098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.256098 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -37.573 Base-Backbone interact. energy: -1.003 local terms energy: -73.921856 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -392.406075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.406075 (E_RNA) where: Base-Base interactions energy: -264.915 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.034 local terms energy: -127.456676 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -381.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182314 (E_RNA) where: Base-Base interactions energy: -256.661 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.273 local terms energy: -124.248912 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -14.443 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -381.523244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523244 (E_RNA) where: Base-Base interactions energy: -257.596 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.305 local terms energy: -123.622400 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.251 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -360.031382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.031382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.031382 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.014 local terms energy: -120.210210 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -366.732737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.732737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.732737 (E_RNA) where: Base-Base interactions energy: -253.454 where: short stacking energy: -113.850 Base-Backbone interact. energy: -0.010 local terms energy: -113.268027 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -317.849131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.849131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.849131 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -86.022 Base-Backbone interact. energy: 0.182 local terms energy: -109.579864 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -226.168724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.168724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.168724 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.960 local terms energy: -74.343183 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -247.089461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.089461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.089461 (E_RNA) where: Base-Base interactions energy: -150.780 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.129 local terms energy: -96.180340 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -125.399234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.399234 (E_RNA) where: Base-Base interactions energy: -43.744 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.228 local terms energy: -81.427801 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -105.125854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.125854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.125854 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -32.893 Base-Backbone interact. energy: -1.009 local terms energy: -60.918151 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -390.261837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261837 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.003 local terms energy: -128.107447 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -377.852946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852946 (E_RNA) where: Base-Base interactions energy: -257.207 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.117 local terms energy: -120.529002 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.090 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -383.416403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.416403 (E_RNA) where: Base-Base interactions energy: -271.837 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.011 local terms energy: -111.568737 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -366.920321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.920321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.920321 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -112.750 Base-Backbone interact. energy: -1.307 local terms energy: -115.278107 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -18.302 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -365.092446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.092446 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.108 local terms energy: -119.508880 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -318.840612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.840612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.840612 (E_RNA) where: Base-Base interactions energy: -214.512 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.045 local terms energy: -104.283537 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -194.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.623259 (E_RNA) where: Base-Base interactions energy: -114.213 where: short stacking energy: -57.656 Base-Backbone interact. energy: 0.118 local terms energy: -80.528942 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -213.892174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.892174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.892174 (E_RNA) where: Base-Base interactions energy: -132.963 where: short stacking energy: -54.245 Base-Backbone interact. energy: -1.095 local terms energy: -79.833573 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -124.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.511956 (E_RNA) where: Base-Base interactions energy: -54.332 where: short stacking energy: -33.047 Base-Backbone interact. energy: 2.866 local terms energy: -73.046628 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -130.156828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156828 (E_RNA) where: Base-Base interactions energy: -54.579 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.150 local terms energy: -75.427822 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -4.629 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -391.406837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.406837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406837 (E_RNA) where: Base-Base interactions energy: -263.508 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.697 local terms energy: -127.202311 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -381.961668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.961668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.961668 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.065 local terms energy: -125.052790 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -378.553582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.553582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.553582 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.047 local terms energy: -108.096109 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.890 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -364.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339928 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.144 local terms energy: -113.306016 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -372.941350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.941350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941350 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.041 local terms energy: -115.699487 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -323.490846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490846 (E_RNA) where: Base-Base interactions energy: -217.905 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.338 local terms energy: -105.247131 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -219.200835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.200835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.200835 (E_RNA) where: Base-Base interactions energy: -135.838 where: short stacking energy: -61.819 Base-Backbone interact. energy: -0.395 local terms energy: -82.968230 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -214.934537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.934537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934537 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.597 local terms energy: -91.872146 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -123.806921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.806921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.806921 (E_RNA) where: Base-Base interactions energy: -55.298 where: short stacking energy: -43.157 Base-Backbone interact. energy: 0.467 local terms energy: -68.975571 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -105.100004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.100004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.100004 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.294 local terms energy: -61.676258 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -4.324 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -399.998079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.998079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.998079 (E_RNA) where: Base-Base interactions energy: -272.796 where: short stacking energy: -123.937 Base-Backbone interact. energy: -2.433 local terms energy: -124.769877 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -377.332763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.332763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332763 (E_RNA) where: Base-Base interactions energy: -254.493 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.180 local terms energy: -122.659690 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -374.890227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.890227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890227 (E_RNA) where: Base-Base interactions energy: -249.094 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.625 local terms energy: -125.171220 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -367.683974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.683974 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.017 local terms energy: -121.441208 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -356.244201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.244201 (E_RNA) where: Base-Base interactions energy: -244.938 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.071 local terms energy: -111.235625 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -9.498 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -316.461278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.461278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.461278 (E_RNA) where: Base-Base interactions energy: -221.947 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.141 local terms energy: -94.373024 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -24.797 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -246.952464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.952464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.952464 (E_RNA) where: Base-Base interactions energy: -175.937 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.632 local terms energy: -70.383706 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -14.387 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -232.429681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.429681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.429681 (E_RNA) where: Base-Base interactions energy: -139.085 where: short stacking energy: -56.614 Base-Backbone interact. energy: 0.337 local terms energy: -93.681780 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -117.408141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.408141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.408141 (E_RNA) where: Base-Base interactions energy: -45.593 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.822 local terms energy: -70.993153 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.456 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -105.638882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638882 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -36.355 Base-Backbone interact. energy: -1.073 local terms energy: -56.435045 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -5.660 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -400.876291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.876291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.876291 (E_RNA) where: Base-Base interactions energy: -267.094 where: short stacking energy: -126.520 Base-Backbone interact. energy: -0.534 local terms energy: -133.249207 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -397.978211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.978211 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.008 local terms energy: -136.606337 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -374.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963292 (E_RNA) where: Base-Base interactions energy: -250.030 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.005 local terms energy: -124.927825 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -18.332 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -373.267324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.267324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267324 (E_RNA) where: Base-Base interactions energy: -255.186 where: short stacking energy: -110.421 Base-Backbone interact. energy: 0.255 local terms energy: -118.336044 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -375.120082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120082 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.491 local terms energy: -125.877681 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.383 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -319.490298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.490298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.490298 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -93.399 Base-Backbone interact. energy: -0.173 local terms energy: -105.272712 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -252.549625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.549625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.549625 (E_RNA) where: Base-Base interactions energy: -162.657 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.896 local terms energy: -88.996607 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -237.206078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.206078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.206078 (E_RNA) where: Base-Base interactions energy: -156.448 where: short stacking energy: -77.775 Base-Backbone interact. energy: -1.111 local terms energy: -79.646769 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -116.038486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.038486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.038486 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.025 local terms energy: -73.162085 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -103.381910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.381910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381910 (E_RNA) where: Base-Base interactions energy: -30.756 where: short stacking energy: -23.139 Base-Backbone interact. energy: -0.074 local terms energy: -72.552594 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -391.181671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181671 (E_RNA) where: Base-Base interactions energy: -266.100 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.168 local terms energy: -124.913744 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.767 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -383.101533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.101533 (E_RNA) where: Base-Base interactions energy: -262.331 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.003 local terms energy: -120.767633 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -375.838555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.838555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838555 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -112.528 Base-Backbone interact. energy: 1.360 local terms energy: -122.937809 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -373.526964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.526964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.526964 (E_RNA) where: Base-Base interactions energy: -257.327 where: short stacking energy: -123.674 Base-Backbone interact. energy: -0.007 local terms energy: -116.193053 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -359.728159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.728159 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.116 local terms energy: -127.969789 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -233.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.981213 (E_RNA) where: Base-Base interactions energy: -162.764 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.804 local terms energy: -70.413382 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -307.004824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.004824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.004824 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.549 local terms energy: -94.110820 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -228.610614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.610614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.610614 (E_RNA) where: Base-Base interactions energy: -139.820 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.892 local terms energy: -87.899154 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -101.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.923311 (E_RNA) where: Base-Base interactions energy: -34.901 where: short stacking energy: -23.346 Base-Backbone interact. energy: -0.681 local terms energy: -66.341123 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -113.582885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.582885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.582885 (E_RNA) where: Base-Base interactions energy: -41.704 where: short stacking energy: -39.672 Base-Backbone interact. energy: -0.052 local terms energy: -71.827017 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -6.043 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -386.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375998 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.001 local terms energy: -129.666198 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -397.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.075743 (E_RNA) where: Base-Base interactions energy: -266.346 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.917 local terms energy: -129.813022 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -372.670658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.670658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.670658 (E_RNA) where: Base-Base interactions energy: -257.141 where: short stacking energy: -120.913 Base-Backbone interact. energy: 1.070 local terms energy: -116.599080 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -368.577799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.577799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577799 (E_RNA) where: Base-Base interactions energy: -254.174 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.607 local terms energy: -113.796984 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -353.059940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.059940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.059940 (E_RNA) where: Base-Base interactions energy: -244.787 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.085 local terms energy: -108.187336 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -272.512748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.512748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.512748 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.052 local terms energy: -94.089318 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -283.578245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.578245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.578245 (E_RNA) where: Base-Base interactions energy: -197.923 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.101 local terms energy: -85.553756 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -235.412925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.412925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.412925 (E_RNA) where: Base-Base interactions energy: -144.936 where: short stacking energy: -66.105 Base-Backbone interact. energy: -0.036 local terms energy: -90.441275 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -113.414558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.414558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.414558 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -31.754 Base-Backbone interact. energy: -0.342 local terms energy: -78.057761 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -106.787746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.787746 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.036 local terms energy: -71.421793 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -398.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.555215 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.128 local terms energy: -136.986646 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -386.325935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.325935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325935 (E_RNA) where: Base-Base interactions energy: -266.914 where: short stacking energy: -114.085 Base-Backbone interact. energy: -1.103 local terms energy: -118.308680 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -385.940054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940054 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.184 local terms energy: -123.598671 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -377.314132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314132 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.937 local terms energy: -125.357570 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -359.154357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.154357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.154357 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.004 local terms energy: -111.612183 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -316.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.451578 (E_RNA) where: Base-Base interactions energy: -214.176 where: short stacking energy: -92.353 Base-Backbone interact. energy: 0.182 local terms energy: -102.457442 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -259.910798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.910798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.910798 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.063 local terms energy: -98.660965 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -251.069585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.069585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.069585 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -76.932 Base-Backbone interact. energy: 3.846 local terms energy: -95.927548 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -109.204144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.204144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.204144 (E_RNA) where: Base-Base interactions energy: -42.242 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.909 local terms energy: -66.053097 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -11.339 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -99.462877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.462877 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -22.314 Base-Backbone interact. energy: -0.272 local terms energy: -62.650368 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: 1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -385.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.877615 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -111.803 Base-Backbone interact. energy: -0.097 local terms energy: -125.511752 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -399.785212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.785212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.785212 (E_RNA) where: Base-Base interactions energy: -271.723 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.025 local terms energy: -128.037520 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -381.940958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.940958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940958 (E_RNA) where: Base-Base interactions energy: -258.020 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.001 local terms energy: -123.919855 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -370.728871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.728871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.728871 (E_RNA) where: Base-Base interactions energy: -260.877 where: short stacking energy: -104.255 Base-Backbone interact. energy: -0.662 local terms energy: -109.189867 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -359.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839912 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.341 local terms energy: -112.158285 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -307.448357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.448357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.448357 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -84.690 Base-Backbone interact. energy: 0.392 local terms energy: -96.423107 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -227.375165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.375165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.375165 (E_RNA) where: Base-Base interactions energy: -132.000 where: short stacking energy: -72.199 Base-Backbone interact. energy: -1.036 local terms energy: -94.338230 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -13.934 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -251.361904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.361904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.361904 (E_RNA) where: Base-Base interactions energy: -162.040 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.410 local terms energy: -88.911768 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -124.732810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.732810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.732810 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.804 local terms energy: -67.604956 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -111.277584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.277584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.277584 (E_RNA) where: Base-Base interactions energy: -29.321 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.667 local terms energy: -81.290064 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.432 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -392.218473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.218473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.218473 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.933 local terms energy: -128.685796 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -36.873 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -389.926534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926534 (E_RNA) where: Base-Base interactions energy: -264.723 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.001 local terms energy: -125.202430 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.965 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -369.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855221 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -112.343 Base-Backbone interact. energy: -0.614 local terms energy: -116.417011 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -20.829 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -371.171034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.171034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.171034 (E_RNA) where: Base-Base interactions energy: -254.871 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.173 local terms energy: -116.127093 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -354.587671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587671 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.408 local terms energy: -112.736524 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -231.454888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.454888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.454888 (E_RNA) where: Base-Base interactions energy: -143.616 where: short stacking energy: -61.486 Base-Backbone interact. energy: -0.985 local terms energy: -86.853445 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -15.310 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -312.681618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.681618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.681618 (E_RNA) where: Base-Base interactions energy: -206.126 where: short stacking energy: -86.924 Base-Backbone interact. energy: -0.496 local terms energy: -106.059556 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -263.069451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.069451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.069451 (E_RNA) where: Base-Base interactions energy: -167.283 where: short stacking energy: -87.864 Base-Backbone interact. energy: -0.140 local terms energy: -95.646565 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -20.838 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -112.429276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429276 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -38.169 Base-Backbone interact. energy: -0.552 local terms energy: -72.970296 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -110.273327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.273327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.273327 (E_RNA) where: Base-Base interactions energy: -38.950 where: short stacking energy: -34.253 Base-Backbone interact. energy: 0.684 local terms energy: -72.007005 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -5.475 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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -394.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239949 (E_RNA) where: Base-Base interactions energy: -263.360 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.089 local terms energy: -130.791374 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -385.609148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609148 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.003 local terms energy: -118.217708 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -37.058 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: 404 Temperature: 1.000000 Total energy: -369.051520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.051520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.051520 (E_RNA) where: Base-Base interactions energy: -255.297 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.103 local terms energy: -113.651508 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -369.914056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.914056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.914056 (E_RNA) where: Base-Base interactions energy: -245.751 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.013 local terms energy: -124.149997 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -364.613920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.613920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.613920 (E_RNA) where: Base-Base interactions energy: -244.424 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.580 local terms energy: -119.609697 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.883 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -255.446589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.446589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.446589 (E_RNA) where: Base-Base interactions energy: -157.245 where: short stacking energy: -73.534 Base-Backbone interact. energy: -1.151 local terms energy: -97.050912 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.262 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -274.277384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.277384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.277384 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -77.940 Base-Backbone interact. energy: -1.028 local terms energy: -87.805173 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -241.870084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870084 (E_RNA) where: Base-Base interactions energy: -155.990 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.125 local terms energy: -85.754742 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -18.961 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -110.239973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.239973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.239973 (E_RNA) where: Base-Base interactions energy: -36.835 where: short stacking energy: -23.578 Base-Backbone interact. energy: 1.305 local terms energy: -74.710262 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -104.113387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.113387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.113387 (E_RNA) where: Base-Base interactions energy: -38.440 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.139 local terms energy: -65.534436 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -392.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.707559 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.002 local terms energy: -131.364546 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.622 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -394.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.971949 (E_RNA) where: Base-Base interactions energy: -267.216 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.051 local terms energy: -127.704862 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -377.208690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.208690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.208690 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.027 local terms energy: -116.403560 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -374.187395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.187395 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.349 local terms energy: -118.902558 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -358.851237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.851237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851237 (E_RNA) where: Base-Base interactions energy: -243.407 where: short stacking energy: -107.469 Base-Backbone interact. energy: -1.379 local terms energy: -114.065517 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -288.951943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.951943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.951943 (E_RNA) where: Base-Base interactions energy: -187.504 where: short stacking energy: -80.550 Base-Backbone interact. energy: -0.715 local terms energy: -100.733106 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.990 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -228.084211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.084211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.084211 (E_RNA) where: Base-Base interactions energy: -135.043 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.012 local terms energy: -93.028552 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -14.407 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -234.566783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.566783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.566783 (E_RNA) where: Base-Base interactions energy: -147.808 where: short stacking energy: -61.068 Base-Backbone interact. energy: -1.053 local terms energy: -85.705382 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -11.687 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: 405 Temperature: 1.300000 Total energy: -117.842472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.842472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.842472 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.173 local terms energy: -69.114240 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.357 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -101.782752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.782752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.782752 (E_RNA) where: Base-Base interactions energy: -43.163 where: short stacking energy: -42.787 Base-Backbone interact. energy: 0.294 local terms energy: -58.913643 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -392.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.847299 (E_RNA) where: Base-Base interactions energy: -263.630 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.200 local terms energy: -129.017048 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.732 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -385.162806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.162806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.162806 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.314 local terms energy: -120.803725 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -381.681648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681648 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.857 local terms energy: -115.849019 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -371.194937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.194937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.194937 (E_RNA) where: Base-Base interactions energy: -251.651 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.001 local terms energy: -119.543128 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -368.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.439445 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.045 local terms energy: -116.753823 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -291.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.890557 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -90.945 Base-Backbone interact. energy: 0.897 local terms energy: -94.073371 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -240.691982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.691982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.691982 (E_RNA) where: Base-Base interactions energy: -154.425 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.446 local terms energy: -85.820888 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -216.109679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.109679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109679 (E_RNA) where: Base-Base interactions energy: -127.498 where: short stacking energy: -52.821 Base-Backbone interact. energy: -0.788 local terms energy: -87.823527 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -144.838002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.838002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.838002 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -43.080 Base-Backbone interact. energy: -0.037 local terms energy: -86.087292 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -113.355982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.355982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.355982 (E_RNA) where: Base-Base interactions energy: -34.364 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.305 local terms energy: -78.686658 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.371 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -407.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.217476 (E_RNA) where: Base-Base interactions energy: -278.884 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.002 local terms energy: -128.331250 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -389.756963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.756963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.756963 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.228 local terms energy: -125.554480 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.958 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -380.656691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.656691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.656691 (E_RNA) where: Base-Base interactions energy: -258.243 where: short stacking energy: -120.278 Base-Backbone interact. energy: -1.306 local terms energy: -121.106822 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -374.036639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.036639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.036639 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.007 local terms energy: -130.627844 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -353.940328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.940328 (E_RNA) where: Base-Base interactions energy: -236.733 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.299 local terms energy: -116.907851 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -312.575952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.575952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.575952 (E_RNA) where: Base-Base interactions energy: -205.800 where: short stacking energy: -95.932 Base-Backbone interact. energy: -1.170 local terms energy: -105.605888 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -225.198162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.198162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.198162 (E_RNA) where: Base-Base interactions energy: -141.487 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.446 local terms energy: -83.264920 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -208.381216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.381216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.381216 (E_RNA) where: Base-Base interactions energy: -130.600 where: short stacking energy: -57.240 Base-Backbone interact. energy: -1.795 local terms energy: -75.985991 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -13.187 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -122.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.033163 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -39.723 Base-Backbone interact. energy: -1.053 local terms energy: -71.458544 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 3.850 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -105.701491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.701491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.701491 (E_RNA) where: Base-Base interactions energy: -35.706 where: short stacking energy: -36.506 Base-Backbone interact. energy: 0.338 local terms energy: -70.333192 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -381.830467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.830467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.830467 (E_RNA) where: Base-Base interactions energy: -267.097 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.568 local terms energy: -114.165143 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -389.998868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.998868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.998868 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.225 local terms energy: -129.961285 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -19.685 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -379.288466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.288466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.288466 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.031 local terms energy: -118.337011 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -363.169038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.169038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.169038 (E_RNA) where: Base-Base interactions energy: -246.408 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.005 local terms energy: -116.755411 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -367.873134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.873134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873134 (E_RNA) where: Base-Base interactions energy: -247.164 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.064 local terms energy: -120.645757 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -306.981249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.981249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.981249 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.013 local terms energy: -99.066751 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -228.931671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.931671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.931671 (E_RNA) where: Base-Base interactions energy: -142.626 where: short stacking energy: -60.669 Base-Backbone interact. energy: -0.505 local terms energy: -85.800701 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -237.308186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.308186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.308186 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.475 local terms energy: -93.626021 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -115.150395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.150395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.150395 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -35.146 Base-Backbone interact. energy: 0.183 local terms energy: -72.914487 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -106.683225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.683225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.683225 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -29.063 Base-Backbone interact. energy: 1.811 local terms energy: -71.414639 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -396.230480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230480 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.043 local terms energy: -124.061240 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -383.185788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.185788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185788 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.059 local terms energy: -118.030812 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -372.487834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.487834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.487834 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.528 local terms energy: -117.798809 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -369.028268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.028268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.028268 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.009 local terms energy: -118.312750 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -372.891975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.891975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.891975 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.032 local terms energy: -113.354564 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -13.366 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -306.405447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.405447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.405447 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -90.132 Base-Backbone interact. energy: 0.186 local terms energy: -106.392387 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -228.047517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.047517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.047517 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.896 local terms energy: -91.508578 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -224.368819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.368819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.368819 (E_RNA) where: Base-Base interactions energy: -134.923 where: short stacking energy: -59.176 Base-Backbone interact. energy: 1.215 local terms energy: -90.660685 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -102.297741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.297741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.297741 (E_RNA) where: Base-Base interactions energy: -33.526 where: short stacking energy: -32.598 Base-Backbone interact. energy: 1.443 local terms energy: -70.214951 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -5.256 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -108.971247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.971247 (E_RNA) where: Base-Base interactions energy: -44.128 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.561 local terms energy: -64.281921 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -392.291181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291181 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.237 local terms energy: -129.109012 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -391.611371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.611371 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.724 local terms energy: -118.432812 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -368.802623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.802623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.802623 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.430 local terms energy: -119.380692 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.126 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -371.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.742569 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -117.165 Base-Backbone interact. energy: 0.136 local terms energy: -124.227067 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -366.508038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.508038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.508038 (E_RNA) where: Base-Base interactions energy: -252.002 where: short stacking energy: -113.155 Base-Backbone interact. energy: -0.461 local terms energy: -114.045680 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -316.397863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397863 (E_RNA) where: Base-Base interactions energy: -213.123 where: short stacking energy: -97.759 Base-Backbone interact. energy: -1.001 local terms energy: -102.274695 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -215.737372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.737372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.737372 (E_RNA) where: Base-Base interactions energy: -126.196 where: short stacking energy: -64.130 Base-Backbone interact. energy: -0.594 local terms energy: -88.947062 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -13.222 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -231.107090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.107090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.107090 (E_RNA) where: Base-Base interactions energy: -146.264 where: short stacking energy: -72.221 Base-Backbone interact. energy: -0.425 local terms energy: -84.418638 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -118.748133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.748133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.748133 (E_RNA) where: Base-Base interactions energy: -56.916 where: short stacking energy: -37.257 Base-Backbone interact. energy: -0.813 local terms energy: -61.019230 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -118.080156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.080156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.080156 (E_RNA) where: Base-Base interactions energy: -53.768 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.310 local terms energy: -64.002259 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -392.994297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.994297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.994297 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.731 local terms energy: -124.827031 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -389.623077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.623077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623077 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -122.686 Base-Backbone interact. energy: -1.780 local terms energy: -124.224989 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -375.889407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.889407 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.097 local terms energy: -119.122627 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -386.063905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.063905 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.697 local terms energy: -123.812854 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.830 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -355.191128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.191128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.191128 (E_RNA) where: Base-Base interactions energy: -237.589 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.283 local terms energy: -117.319803 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.038 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -297.606318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.606318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606318 (E_RNA) where: Base-Base interactions energy: -200.410 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.581 local terms energy: -96.615721 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -240.727039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.727039 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.837 local terms energy: -94.039914 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -234.009248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.009248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.009248 (E_RNA) where: Base-Base interactions energy: -142.641 where: short stacking energy: -72.693 Base-Backbone interact. energy: 0.764 local terms energy: -92.132400 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -114.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.955528 (E_RNA) where: Base-Base interactions energy: -39.910 where: short stacking energy: -35.498 Base-Backbone interact. energy: -0.474 local terms energy: -74.571296 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -1.979 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -105.663855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.663855 (E_RNA) where: Base-Base interactions energy: -54.043 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.263 local terms energy: -51.357674 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -0.305 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -390.310548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.310548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310548 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.535 local terms energy: -126.332109 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.311 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -379.910283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910283 (E_RNA) where: Base-Base interactions energy: -247.623 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.003 local terms energy: -132.284557 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -375.018013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.018013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018013 (E_RNA) where: Base-Base interactions energy: -255.808 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.010 local terms energy: -119.200370 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -365.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.072327 (E_RNA) where: Base-Base interactions energy: -248.230 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.639 local terms energy: -116.203472 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -359.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331408 (E_RNA) where: Base-Base interactions energy: -238.412 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.038 local terms energy: -120.881002 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -33.480 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -314.478466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.478466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.478466 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.262 local terms energy: -111.931544 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -29.370 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -248.699399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.699399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.699399 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.251 local terms energy: -96.415297 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -238.204368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.204368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.204368 (E_RNA) where: Base-Base interactions energy: -145.037 where: short stacking energy: -66.086 Base-Backbone interact. energy: -0.037 local terms energy: -93.130730 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -138.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.707583 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.324 local terms energy: -73.701719 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -118.102104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.102104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.102104 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.130 local terms energy: -74.322305 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -392.647476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.647476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.647476 (E_RNA) where: Base-Base interactions energy: -266.471 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.393 local terms energy: -125.783562 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -389.950955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.950955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950955 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.011 local terms energy: -123.254740 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -373.047131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.047131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.047131 (E_RNA) where: Base-Base interactions energy: -253.324 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.501 local terms energy: -119.221705 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -371.889805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.889805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.889805 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -111.354 Base-Backbone interact. energy: 0.098 local terms energy: -112.332628 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -367.561010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561010 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.771 local terms energy: -123.458045 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -303.036533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.036533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.036533 (E_RNA) where: Base-Base interactions energy: -200.131 where: short stacking energy: -88.102 Base-Backbone interact. energy: 0.349 local terms energy: -103.254722 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -233.083424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.083424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.083424 (E_RNA) where: Base-Base interactions energy: -139.094 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.336 local terms energy: -93.653602 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -17.806 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -209.668389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.668389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.668389 (E_RNA) where: Base-Base interactions energy: -127.877 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.885 local terms energy: -80.906000 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -113.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000836 (E_RNA) where: Base-Base interactions energy: -49.450 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.272 local terms energy: -63.278680 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -115.548981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.548981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.548981 (E_RNA) where: Base-Base interactions energy: -49.496 where: short stacking energy: -47.002 Base-Backbone interact. energy: -1.121 local terms energy: -64.932358 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -7.939 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -388.838735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.838735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838735 (E_RNA) where: Base-Base interactions energy: -262.381 where: short stacking energy: -120.096 Base-Backbone interact. energy: 0.880 local terms energy: -127.338021 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -382.434526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434526 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.003 local terms energy: -116.865247 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -367.155192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.155192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.155192 (E_RNA) where: Base-Base interactions energy: -249.171 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.012 local terms energy: -117.971982 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -374.974729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.974729 (E_RNA) where: Base-Base interactions energy: -255.093 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.062 local terms energy: -119.819549 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -355.462189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.462189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462189 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.086 local terms energy: -113.539001 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -31.267 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -291.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744266 (E_RNA) where: Base-Base interactions energy: -192.443 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.464 local terms energy: -98.837499 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -239.705070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705070 (E_RNA) where: Base-Base interactions energy: -150.194 where: short stacking energy: -73.266 Base-Backbone interact. energy: 0.891 local terms energy: -90.402406 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -242.579134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.579134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.579134 (E_RNA) where: Base-Base interactions energy: -159.266 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.995 local terms energy: -82.319001 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -109.108173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.108173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.108173 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.109 local terms energy: -80.478539 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: 2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -150.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.710377 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -41.310 Base-Backbone interact. energy: -0.208 local terms energy: -81.400465 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -382.309410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.309410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309410 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -115.700 Base-Backbone interact. energy: -2.278 local terms energy: -120.801272 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -393.147636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.147636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.147636 (E_RNA) where: Base-Base interactions energy: -272.372 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.353 local terms energy: -120.422784 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -386.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.898474 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.002 local terms energy: -121.053895 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -367.127168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.127168 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -112.033 Base-Backbone interact. energy: 1.484 local terms energy: -108.126177 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -19.345 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -368.058219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.058219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.058219 (E_RNA) where: Base-Base interactions energy: -254.881 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.265 local terms energy: -112.912333 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -301.074860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.074860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.074860 (E_RNA) where: Base-Base interactions energy: -194.560 where: short stacking energy: -91.010 Base-Backbone interact. energy: -1.334 local terms energy: -105.180094 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -291.186881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.186881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.186881 (E_RNA) where: Base-Base interactions energy: -187.406 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.400 local terms energy: -103.380416 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -218.819526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.819526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.819526 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -57.335 Base-Backbone interact. energy: 0.633 local terms energy: -88.101472 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -113.110106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.110106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.110106 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -38.886 Base-Backbone interact. energy: 2.367 local terms energy: -74.861082 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -151.787347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.787347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.787347 (E_RNA) where: Base-Base interactions energy: -76.297 where: short stacking energy: -48.348 Base-Backbone interact. energy: -0.285 local terms energy: -75.205304 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -393.079905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.079905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.079905 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.003 local terms energy: -129.352845 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.422 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -386.153304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.153304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.153304 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.286 local terms energy: -123.370058 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -376.741907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741907 (E_RNA) where: Base-Base interactions energy: -248.670 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.704 local terms energy: -127.367591 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -365.979416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.979416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.979416 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.001 local terms energy: -124.656594 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -362.085834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.085834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.085834 (E_RNA) where: Base-Base interactions energy: -251.323 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.038 local terms energy: -110.724446 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.975 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -291.419137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.419137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.419137 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.765 local terms energy: -86.781635 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -304.762493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.762493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.762493 (E_RNA) where: Base-Base interactions energy: -214.069 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.046 local terms energy: -90.648064 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -200.740604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.740604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740604 (E_RNA) where: Base-Base interactions energy: -122.740 where: short stacking energy: -55.075 Base-Backbone interact. energy: -0.590 local terms energy: -77.411159 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -7.165 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -109.761278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.761278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.761278 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -29.233 Base-Backbone interact. energy: -1.369 local terms energy: -69.930572 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -113.942191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.942191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.942191 (E_RNA) where: Base-Base interactions energy: -41.882 where: short stacking energy: -37.332 Base-Backbone interact. energy: -1.475 local terms energy: -70.585677 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -3.100 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -397.365034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.365034 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -121.334 Base-Backbone interact. energy: 0.238 local terms energy: -127.151667 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -392.151109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.151109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.151109 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.318 local terms energy: -123.876724 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -387.123787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.123787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.123787 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.275 local terms energy: -126.281952 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -364.912762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.912762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.912762 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -112.811 Base-Backbone interact. energy: -0.089 local terms energy: -119.245703 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -366.617477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.617477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.617477 (E_RNA) where: Base-Base interactions energy: -254.913 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.028 local terms energy: -111.675746 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -306.704656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704656 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.239 local terms energy: -103.418050 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -26.073 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: 417 Temperature: 1.200000 Total energy: -285.611784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.611784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.611784 (E_RNA) where: Base-Base interactions energy: -180.199 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.160 local terms energy: -105.252775 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -211.155740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.155740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.155740 (E_RNA) where: Base-Base interactions energy: -125.217 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.506 local terms energy: -85.431969 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -126.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.055873 (E_RNA) where: Base-Base interactions energy: -53.949 where: short stacking energy: -35.871 Base-Backbone interact. energy: -0.189 local terms energy: -71.918326 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -108.761911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.761911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.761911 (E_RNA) where: Base-Base interactions energy: -40.711 where: short stacking energy: -21.915 Base-Backbone interact. energy: -0.315 local terms energy: -67.735968 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -17.081 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -390.170298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.170298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.170298 (E_RNA) where: Base-Base interactions energy: -268.405 where: short stacking energy: -121.825 Base-Backbone interact. energy: -1.757 local terms energy: -120.008651 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -387.068336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.068336 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.595 local terms energy: -122.647382 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.266 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -378.928108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.928108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.928108 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.254 local terms energy: -120.964894 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.806 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -382.538370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.538370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538370 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.067 local terms energy: -129.512971 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.497 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -365.930776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.930776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.930776 (E_RNA) where: Base-Base interactions energy: -249.782 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.309 local terms energy: -115.839219 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -15.376 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -305.927502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.927502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927502 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.786 local terms energy: -108.640222 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -309.626738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.626738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.626738 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -83.771 Base-Backbone interact. energy: -0.749 local terms energy: -110.806448 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -210.338166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.338166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.338166 (E_RNA) where: Base-Base interactions energy: -126.108 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.530 local terms energy: -83.700630 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.353338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.353338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.353338 (E_RNA) where: Base-Base interactions energy: -47.707 where: short stacking energy: -47.187 Base-Backbone interact. energy: 2.786 local terms energy: -65.432370 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -3.213 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -102.368476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.368476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.368476 (E_RNA) where: Base-Base interactions energy: -23.157 where: short stacking energy: -19.163 Base-Backbone interact. energy: 2.486 local terms energy: -81.696819 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -392.222772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.222772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.222772 (E_RNA) where: Base-Base interactions energy: -264.548 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.033 local terms energy: -127.642390 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -384.846612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.846612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846612 (E_RNA) where: Base-Base interactions energy: -262.236 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.222 local terms energy: -122.388854 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -33.476 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: 419 Temperature: 1.000000 Total energy: -372.401207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.401207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.401207 (E_RNA) where: Base-Base interactions energy: -252.086 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.001 local terms energy: -120.313537 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -367.123115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123115 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.254 local terms energy: -126.398413 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -368.036098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.036098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.036098 (E_RNA) where: Base-Base interactions energy: -252.790 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.017 local terms energy: -115.229182 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -350.527901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.527901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.527901 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.150 local terms energy: -117.654812 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -296.910265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.910265 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.059 local terms energy: -103.350100 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -21.152 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -222.412962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412962 (E_RNA) where: Base-Base interactions energy: -128.602 where: short stacking energy: -52.975 Base-Backbone interact. energy: -0.298 local terms energy: -93.512697 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -13.858 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: 419 Temperature: 1.300000 Total energy: -118.990329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990329 (E_RNA) where: Base-Base interactions energy: -35.803 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.090 local terms energy: -83.097300 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -113.237027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.237027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.237027 (E_RNA) where: Base-Base interactions energy: -41.811 where: short stacking energy: -27.744 Base-Backbone interact. energy: -1.208 local terms energy: -70.218072 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -396.606092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.606092 (E_RNA) where: Base-Base interactions energy: -264.817 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.488 local terms energy: -131.301796 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -390.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.112171 (E_RNA) where: Base-Base interactions energy: -270.092 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.394 local terms energy: -119.625644 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -385.633797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.633797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.633797 (E_RNA) where: Base-Base interactions energy: -264.081 where: short stacking energy: -117.875 Base-Backbone interact. energy: 1.015 local terms energy: -122.567918 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.518 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -370.719259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.719259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.719259 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.004 local terms energy: -121.619349 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -377.911262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.911262 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.311 local terms energy: -120.680514 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -327.049948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.049948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.049948 (E_RNA) where: Base-Base interactions energy: -208.655 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.951 local terms energy: -117.443675 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -31.344 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -302.461071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.461071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.461071 (E_RNA) where: Base-Base interactions energy: -197.905 where: short stacking energy: -74.265 Base-Backbone interact. energy: -1.565 local terms energy: -102.991279 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -27.178 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -237.016603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.016603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.016603 (E_RNA) where: Base-Base interactions energy: -152.061 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.383 local terms energy: -84.572303 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -117.711026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.711026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.711026 (E_RNA) where: Base-Base interactions energy: -41.372 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.235 local terms energy: -76.103836 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -16.357 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -107.687006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.687006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.687006 (E_RNA) where: Base-Base interactions energy: -40.905 where: short stacking energy: -35.949 Base-Backbone interact. energy: 2.196 local terms energy: -68.978476 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -401.898331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.898331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.898331 (E_RNA) where: Base-Base interactions energy: -271.700 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.000 local terms energy: -130.197603 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.377 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -396.593449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.593449 (E_RNA) where: Base-Base interactions energy: -264.263 where: short stacking energy: -117.777 Base-Backbone interact. energy: 0.742 local terms energy: -133.071798 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -377.602212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.602212 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.007 local terms energy: -125.284876 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -371.130347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.130347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.130347 (E_RNA) where: Base-Base interactions energy: -250.914 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.208 local terms energy: -120.008528 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -355.359988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359988 (E_RNA) where: Base-Base interactions energy: -238.611 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.008 local terms energy: -116.741583 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -328.003034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003034 (E_RNA) where: Base-Base interactions energy: -216.954 where: short stacking energy: -88.895 Base-Backbone interact. energy: -0.547 local terms energy: -110.501971 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -306.837176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.837176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.837176 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.057 local terms energy: -102.963959 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -240.960720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.960720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960720 (E_RNA) where: Base-Base interactions energy: -155.509 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.189 local terms energy: -85.262562 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -16.338 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -122.894744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.894744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.894744 (E_RNA) where: Base-Base interactions energy: -39.711 where: short stacking energy: -37.494 Base-Backbone interact. energy: -0.562 local terms energy: -82.621540 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -110.713361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.713361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.713361 (E_RNA) where: Base-Base interactions energy: -51.297 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.522 local terms energy: -58.894042 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: 2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -393.784057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.784057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.784057 (E_RNA) where: Base-Base interactions energy: -269.622 where: short stacking energy: -122.459 Base-Backbone interact. energy: 0.143 local terms energy: -124.305541 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -392.760777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.760777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.760777 (E_RNA) where: Base-Base interactions energy: -268.444 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.768 local terms energy: -123.548417 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -379.238047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.238047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.238047 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -118.320 Base-Backbone interact. energy: 0.207 local terms energy: -126.002797 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -21.710 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -365.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.558931 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -108.330 Base-Backbone interact. energy: -0.284 local terms energy: -121.830635 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -372.533338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.533338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.533338 (E_RNA) where: Base-Base interactions energy: -250.685 where: short stacking energy: -108.524 Base-Backbone interact. energy: 0.329 local terms energy: -122.177267 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -35.121 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -295.521955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.521955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.521955 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -90.300 Base-Backbone interact. energy: -1.016 local terms energy: -89.416001 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -325.936917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.936917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936917 (E_RNA) where: Base-Base interactions energy: -211.150 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.881 local terms energy: -113.905174 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -232.067826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.067826 (E_RNA) where: Base-Base interactions energy: -152.112 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.308 local terms energy: -79.647762 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -120.799843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.799843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.799843 (E_RNA) where: Base-Base interactions energy: -40.390 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.176 local terms energy: -80.234089 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -111.424131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.424131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.424131 (E_RNA) where: Base-Base interactions energy: -34.186 where: short stacking energy: -27.200 Base-Backbone interact. energy: 1.758 local terms energy: -78.996187 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -388.967968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.967968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967968 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.018 local terms energy: -125.400312 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -389.033826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.033826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.033826 (E_RNA) where: Base-Base interactions energy: -263.360 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.092 local terms energy: -125.581559 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.311 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -377.892624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.892624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.892624 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -113.996 Base-Backbone interact. energy: -1.596 local terms energy: -117.867064 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -380.351597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.351597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.351597 (E_RNA) where: Base-Base interactions energy: -257.835 where: short stacking energy: -117.290 Base-Backbone interact. energy: -0.001 local terms energy: -122.515450 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -34.867 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -368.599601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.599601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.599601 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.282 local terms energy: -113.492702 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.953 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -356.055194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.055194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.055194 (E_RNA) where: Base-Base interactions energy: -241.641 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.201 local terms energy: -114.213439 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -278.198189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.198189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.198189 (E_RNA) where: Base-Base interactions energy: -182.318 where: short stacking energy: -76.244 Base-Backbone interact. energy: -0.646 local terms energy: -95.234333 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -19.631 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -218.085695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085695 (E_RNA) where: Base-Base interactions energy: -122.361 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.811 local terms energy: -94.913579 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -117.548542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.548542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.548542 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.347 local terms energy: -78.469413 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -108.905756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.905756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.905756 (E_RNA) where: Base-Base interactions energy: -36.169 where: short stacking energy: -36.169 Base-Backbone interact. energy: 0.204 local terms energy: -72.940851 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -394.837334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.837334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.837334 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.158 local terms energy: -129.865934 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -19.470 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -375.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.111707 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.552 local terms energy: -114.723840 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -380.856164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.856164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.856164 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.050 local terms energy: -125.545696 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -368.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.164212 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -112.055 Base-Backbone interact. energy: -0.181 local terms energy: -120.919908 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -32.601 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: 424 Temperature: 1.100000 Total energy: -368.465096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465096 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.388 local terms energy: -121.033036 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -350.343423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.343423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343423 (E_RNA) where: Base-Base interactions energy: -234.940 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.586 local terms energy: -114.817164 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -221.404768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.404768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.404768 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.296 local terms energy: -87.211274 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -11.658 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -245.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.616590 (E_RNA) where: Base-Base interactions energy: -162.854 where: short stacking energy: -70.016 Base-Backbone interact. energy: 0.046 local terms energy: -82.808492 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -14.186 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -116.325783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.325783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.325783 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.233 local terms energy: -66.515762 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -5.040 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -102.926516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.926516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.926516 (E_RNA) where: Base-Base interactions energy: -40.893 where: short stacking energy: -31.740 Base-Backbone interact. energy: 1.623 local terms energy: -63.657238 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -391.901227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.901227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.901227 (E_RNA) where: Base-Base interactions energy: -258.358 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.954 local terms energy: -132.588857 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -390.194941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194941 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.280 local terms energy: -125.149012 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -384.953358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.953358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.953358 (E_RNA) where: Base-Base interactions energy: -258.797 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.195 local terms energy: -125.960901 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -368.024417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.024417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.024417 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.283 local terms energy: -114.924810 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.686 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -364.839357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.839357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.839357 (E_RNA) where: Base-Base interactions energy: -245.141 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.005 local terms energy: -119.693276 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -16.985 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: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -357.723767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.723767 (E_RNA) where: Base-Base interactions energy: -248.000 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.006 local terms energy: -109.717935 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -225.486996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.486996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.486996 (E_RNA) where: Base-Base interactions energy: -141.978 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.473 local terms energy: -83.036091 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -202.528340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.528340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.528340 (E_RNA) where: Base-Base interactions energy: -116.680 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.100 local terms energy: -85.748822 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -19.024 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -112.330815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.330815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.330815 (E_RNA) where: Base-Base interactions energy: -35.937 where: short stacking energy: -30.935 Base-Backbone interact. energy: -0.328 local terms energy: -76.066792 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -109.131835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.131835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.131835 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.149 local terms energy: -70.291069 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -389.928264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928264 (E_RNA) where: Base-Base interactions energy: -265.409 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.468 local terms energy: -124.051100 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.550 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -384.206891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.206891 (E_RNA) where: Base-Base interactions energy: -265.385 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.531 local terms energy: -118.290881 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.744 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -392.954708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.954708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.954708 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.591 local terms energy: -128.208024 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -372.187611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187611 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.392 local terms energy: -121.070431 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -360.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340398 (E_RNA) where: Base-Base interactions energy: -238.018 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.129 local terms energy: -122.193772 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.603 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -311.057582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.057582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.057582 (E_RNA) where: Base-Base interactions energy: -206.799 where: short stacking energy: -96.821 Base-Backbone interact. energy: 0.369 local terms energy: -104.627912 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -221.409460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.409460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.409460 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.342 local terms energy: -86.595839 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -181.151846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.151846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.151846 (E_RNA) where: Base-Base interactions energy: -97.172 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.962 local terms energy: -83.018050 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -8.762 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -119.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357340 (E_RNA) where: Base-Base interactions energy: -48.124 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.399 local terms energy: -70.833930 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -112.171226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.171226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.171226 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -39.140 Base-Backbone interact. energy: -0.508 local terms energy: -67.912772 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -399.159357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.159357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.159357 (E_RNA) where: Base-Base interactions energy: -266.734 where: short stacking energy: -125.035 Base-Backbone interact. energy: -2.987 local terms energy: -129.437730 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -377.741428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.741428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.741428 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -111.984 Base-Backbone interact. energy: 5.372 local terms energy: -123.579813 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.090 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -366.823149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.823149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823149 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.817 local terms energy: -113.309774 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -365.428167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428167 (E_RNA) where: Base-Base interactions energy: -251.418 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.053 local terms energy: -113.957324 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.589 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -355.062591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062591 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -103.088 Base-Backbone interact. energy: -1.637 local terms energy: -116.265001 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -252.819564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.819564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.819564 (E_RNA) where: Base-Base interactions energy: -164.777 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.933 local terms energy: -87.109137 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -18.548 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -319.670854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.670854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.670854 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.074 local terms energy: -111.569854 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -197.825434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.825434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.825434 (E_RNA) where: Base-Base interactions energy: -107.041 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.326 local terms energy: -90.458839 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -120.981682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.981682 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -46.838 Base-Backbone interact. energy: -0.317 local terms energy: -68.012270 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -103.890709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.890709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.890709 (E_RNA) where: Base-Base interactions energy: -35.072 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.112 local terms energy: -68.706289 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: 1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -390.877778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.877778 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.585 local terms energy: -119.310668 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.940 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -390.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.954393 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.454 local terms energy: -125.469493 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -381.916688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.916688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.916688 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.431 local terms energy: -128.087659 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -375.365436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.365436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.365436 (E_RNA) where: Base-Base interactions energy: -261.700 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.597 local terms energy: -113.068699 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -363.359588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.359588 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.045 local terms energy: -118.466738 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -272.127955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127955 (E_RNA) where: Base-Base interactions energy: -196.794 where: short stacking energy: -83.128 Base-Backbone interact. energy: 1.575 local terms energy: -76.908678 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -345.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.857183 (E_RNA) where: Base-Base interactions energy: -249.234 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.390 local terms energy: -96.233657 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -208.893085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.893085 (E_RNA) where: Base-Base interactions energy: -119.095 where: short stacking energy: -57.226 Base-Backbone interact. energy: -0.275 local terms energy: -89.523319 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -142.770760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.770760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.770760 (E_RNA) where: Base-Base interactions energy: -62.343 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.145 local terms energy: -80.282761 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -6.669 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -103.640449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.640449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.640449 (E_RNA) where: Base-Base interactions energy: -27.895 where: short stacking energy: -24.050 Base-Backbone interact. energy: -0.370 local terms energy: -75.375027 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.242 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -384.489962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.489962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.489962 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -106.074 Base-Backbone interact. energy: 0.109 local terms energy: -128.604131 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -395.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.302696 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.280 local terms energy: -123.952399 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -378.521630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.521630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.521630 (E_RNA) where: Base-Base interactions energy: -256.181 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.071 local terms energy: -122.269059 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.441 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -388.339313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.339313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.339313 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.009 local terms energy: -123.740081 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -372.372438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.372438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.372438 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.487 local terms energy: -121.034527 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -351.460332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.460332 (E_RNA) where: Base-Base interactions energy: -252.105 where: short stacking energy: -108.685 Base-Backbone interact. energy: 1.898 local terms energy: -101.253205 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -261.687372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.687372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.687372 (E_RNA) where: Base-Base interactions energy: -159.487 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.052 local terms energy: -102.148601 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -19.219 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -211.943440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.943440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.943440 (E_RNA) where: Base-Base interactions energy: -134.145 where: short stacking energy: -52.724 Base-Backbone interact. energy: -0.555 local terms energy: -77.243309 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -114.343825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.343825 (E_RNA) where: Base-Base interactions energy: -34.559 where: short stacking energy: -34.559 Base-Backbone interact. energy: -0.286 local terms energy: -79.499584 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -105.918129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.918129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.918129 (E_RNA) where: Base-Base interactions energy: -35.750 where: short stacking energy: -35.665 Base-Backbone interact. energy: -0.077 local terms energy: -70.090785 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -392.381943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.381943 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -118.237 Base-Backbone interact. energy: -0.025 local terms energy: -125.383174 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -378.233833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.233833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233833 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.037 local terms energy: -126.799593 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.234 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -389.102812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.102812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.102812 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -119.519 Base-Backbone interact. energy: 0.048 local terms energy: -123.119631 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.683 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -385.736323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.736323 (E_RNA) where: Base-Base interactions energy: -263.373 where: short stacking energy: -117.631 Base-Backbone interact. energy: -1.088 local terms energy: -121.275766 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -360.600274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.600274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.600274 (E_RNA) where: Base-Base interactions energy: -244.429 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.439 local terms energy: -115.732543 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -346.906195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.906195 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.117 local terms energy: -113.263575 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -227.884782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.884782 (E_RNA) where: Base-Base interactions energy: -140.840 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.733 local terms energy: -86.311852 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -226.645320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.645320 (E_RNA) where: Base-Base interactions energy: -147.073 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.539 local terms energy: -79.033956 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -120.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.790200 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -38.088 Base-Backbone interact. energy: 1.492 local terms energy: -81.030954 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -99.090022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.090022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.090022 (E_RNA) where: Base-Base interactions energy: -30.104 where: short stacking energy: -25.318 Base-Backbone interact. energy: 0.380 local terms energy: -69.365055 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -388.097004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.097004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097004 (E_RNA) where: Base-Base interactions energy: -263.967 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.003 local terms energy: -124.126740 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -391.539268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.539268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.539268 (E_RNA) where: Base-Base interactions energy: -270.056 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.001 local terms energy: -121.482398 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -388.483231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.483231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.483231 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.428 local terms energy: -126.930880 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -367.334235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.334235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.334235 (E_RNA) where: Base-Base interactions energy: -247.148 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.523 local terms energy: -119.663477 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -366.329198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.329198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.329198 (E_RNA) where: Base-Base interactions energy: -243.454 where: short stacking energy: -105.577 Base-Backbone interact. energy: 0.713 local terms energy: -123.588057 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -355.239283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.239283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.239283 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.259 local terms energy: -116.657163 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -230.254512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.254512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.254512 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.915 local terms energy: -78.865811 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -190.194814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.194814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.194814 (E_RNA) where: Base-Base interactions energy: -114.848 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.653 local terms energy: -74.693053 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -108.095444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.095444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.095444 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -33.303 Base-Backbone interact. energy: -0.425 local terms energy: -74.367494 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -2.808 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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -109.152128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.152128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.152128 (E_RNA) where: Base-Base interactions energy: -45.978 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.253 local terms energy: -62.921889 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -390.627800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.627800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627800 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.016 local terms energy: -125.893022 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -21.139 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -390.516794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.516794 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.013 local terms energy: -122.520098 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -379.853583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.853583 (E_RNA) where: Base-Base interactions energy: -267.883 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.042 local terms energy: -111.928933 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -369.226157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226157 (E_RNA) where: Base-Base interactions energy: -256.809 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.871 local terms energy: -111.546849 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -355.223652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223652 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.204 local terms energy: -115.147686 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -350.493149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.493149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.493149 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.204 local terms energy: -118.283671 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -31.113 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -230.920768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.920768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.920768 (E_RNA) where: Base-Base interactions energy: -137.329 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.099 local terms energy: -93.492635 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -228.601142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.601142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.601142 (E_RNA) where: Base-Base interactions energy: -136.667 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.967 local terms energy: -90.966935 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -13.643 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -129.107227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.107227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.107227 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -37.568 Base-Backbone interact. energy: -2.432 local terms energy: -76.133842 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -7.560 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -105.984469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984469 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -35.190 Base-Backbone interact. energy: 1.543 local terms energy: -69.172701 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -400.610824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.610824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.610824 (E_RNA) where: Base-Base interactions energy: -277.680 where: short stacking energy: -126.741 Base-Backbone interact. energy: 0.455 local terms energy: -123.386041 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.104 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -392.687063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.687063 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -123.806 Base-Backbone interact. energy: 0.236 local terms energy: -124.887330 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -379.405306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.405306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.405306 (E_RNA) where: Base-Base interactions energy: -251.879 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.016 local terms energy: -127.509855 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.429 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -370.622529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.622529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622529 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.026 local terms energy: -121.506589 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -358.486849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.486849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486849 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.609 local terms energy: -122.833933 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -31.837 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -344.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.255656 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.632 local terms energy: -117.653306 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -258.359304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.359304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.359304 (E_RNA) where: Base-Base interactions energy: -163.127 where: short stacking energy: -66.375 Base-Backbone interact. energy: 0.003 local terms energy: -95.234974 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -14.819 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -216.473813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.473813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.473813 (E_RNA) where: Base-Base interactions energy: -139.429 where: short stacking energy: -60.642 Base-Backbone interact. energy: 0.243 local terms energy: -77.287398 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -122.919181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.919181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.919181 (E_RNA) where: Base-Base interactions energy: -59.230 where: short stacking energy: -45.439 Base-Backbone interact. energy: -0.285 local terms energy: -63.404887 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -109.132485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.132485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.132485 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -37.814 Base-Backbone interact. energy: -0.258 local terms energy: -68.081498 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -394.559778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.559778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.559778 (E_RNA) where: Base-Base interactions energy: -265.407 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.002 local terms energy: -129.150778 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.412 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: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -394.123153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123153 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.044 local terms energy: -115.568152 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -376.253421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.253421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253421 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.388 local terms energy: -120.020847 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -380.547430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.547430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547430 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.036 local terms energy: -123.732739 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -358.425981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.425981 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.421 local terms energy: -118.298056 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -347.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.350937 (E_RNA) where: Base-Base interactions energy: -233.055 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.629 local terms energy: -113.667119 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -18.909 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -256.025896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.025896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.025896 (E_RNA) where: Base-Base interactions energy: -171.818 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.516 local terms energy: -83.691961 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -15.739 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -247.689322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.689322 (E_RNA) where: Base-Base interactions energy: -157.692 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.190 local terms energy: -89.806520 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -18.949 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -125.774205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.774205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.774205 (E_RNA) where: Base-Base interactions energy: -52.088 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.229 local terms energy: -73.457302 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -123.490420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.490420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.490420 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.524 local terms energy: -85.764128 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -14.885 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -392.523915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.523915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.523915 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.248 local terms energy: -125.614028 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -375.479607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.479607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.479607 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.417 local terms energy: -119.430868 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -378.674523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.674523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.674523 (E_RNA) where: Base-Base interactions energy: -248.999 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.045 local terms energy: -129.630400 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -384.624138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.624138 (E_RNA) where: Base-Base interactions energy: -266.368 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.075 local terms energy: -118.181815 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -363.796060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.796060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.796060 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.001 local terms energy: -121.235235 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -19.379 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -360.487704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.487704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.487704 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.002 local terms energy: -116.941312 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.654 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: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -265.961368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961368 (E_RNA) where: Base-Base interactions energy: -174.706 where: short stacking energy: -67.043 Base-Backbone interact. energy: 2.185 local terms energy: -93.440351 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -239.083843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.083843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.083843 (E_RNA) where: Base-Base interactions energy: -148.001 where: short stacking energy: -73.633 Base-Backbone interact. energy: 1.521 local terms energy: -92.603489 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -114.202514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.202514 (E_RNA) where: Base-Base interactions energy: -31.376 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.135 local terms energy: -82.690845 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -115.993020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.993020 (E_RNA) where: Base-Base interactions energy: -49.310 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.363 local terms energy: -66.320335 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: 4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -384.824958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.824958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.824958 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -114.892 Base-Backbone interact. energy: -0.078 local terms energy: -125.042266 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -385.439574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.439574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.439574 (E_RNA) where: Base-Base interactions energy: -260.469 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.000 local terms energy: -124.970507 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -369.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.976760 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -104.198 Base-Backbone interact. energy: 1.226 local terms energy: -119.097405 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -371.444636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.444636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.444636 (E_RNA) where: Base-Base interactions energy: -258.879 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.420 local terms energy: -112.145709 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -368.923835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.923835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.923835 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.003 local terms energy: -114.988694 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -11.582 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -337.221174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.221174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221174 (E_RNA) where: Base-Base interactions energy: -221.930 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.529 local terms energy: -114.762381 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -284.951558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.951558 (E_RNA) where: Base-Base interactions energy: -196.613 where: short stacking energy: -73.115 Base-Backbone interact. energy: -0.554 local terms energy: -87.783993 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -17.228 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -277.315041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.315041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.315041 (E_RNA) where: Base-Base interactions energy: -190.766 where: short stacking energy: -85.428 Base-Backbone interact. energy: 0.580 local terms energy: -87.129227 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -109.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.393052 (E_RNA) where: Base-Base interactions energy: -40.860 where: short stacking energy: -33.350 Base-Backbone interact. energy: -0.110 local terms energy: -68.422563 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -117.164424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.164424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.164424 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.009 local terms energy: -57.898452 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -11.562 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -393.488867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.488867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.488867 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.162 local terms energy: -128.202107 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.960515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960515 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -116.321 Base-Backbone interact. energy: -1.873 local terms energy: -117.844119 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.563 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -370.539352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.539352 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -120.694 Base-Backbone interact. energy: 2.376 local terms energy: -107.885324 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -365.506130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.506130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.506130 (E_RNA) where: Base-Base interactions energy: -241.576 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.321 local terms energy: -123.608820 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -33.291 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -356.399475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.399475 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.179 local terms energy: -111.098880 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -32.476 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -323.571277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.571277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.571277 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.294 local terms energy: -104.439845 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -29.142 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -229.148690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.148690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.148690 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -68.075 Base-Backbone interact. energy: -1.263 local terms energy: -87.919255 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -233.568263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.568263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.568263 (E_RNA) where: Base-Base interactions energy: -135.134 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.116 local terms energy: -98.317591 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -124.448580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.448580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.448580 (E_RNA) where: Base-Base interactions energy: -60.285 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.136 local terms energy: -64.028148 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -109.365983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.365983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.365983 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -33.291 Base-Backbone interact. energy: -0.207 local terms energy: -72.647539 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -388.953599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.953599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.953599 (E_RNA) where: Base-Base interactions energy: -259.348 where: short stacking energy: -120.986 Base-Backbone interact. energy: 0.488 local terms energy: -130.093376 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -382.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.757518 (E_RNA) where: Base-Base interactions energy: -251.986 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.299 local terms energy: -130.472808 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -381.322294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322294 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.117 local terms energy: -121.776531 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -364.852761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.852761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852761 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.730 local terms energy: -124.490932 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -348.570580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.570580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.570580 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -103.366 Base-Backbone interact. energy: -1.383 local terms energy: -113.629437 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.023 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: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -347.092757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.092757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.092757 (E_RNA) where: Base-Base interactions energy: -234.420 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.255 local terms energy: -112.417335 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -258.833497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.833497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.833497 (E_RNA) where: Base-Base interactions energy: -169.275 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.941 local terms energy: -88.617198 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -19.023 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -230.228233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.228233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.228233 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.131 local terms energy: -85.500623 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -101.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.369419 (E_RNA) where: Base-Base interactions energy: -26.934 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.327 local terms energy: -74.107955 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -111.260463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.260463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.260463 (E_RNA) where: Base-Base interactions energy: -34.542 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.309 local terms energy: -76.410039 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: 3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -391.578621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.578621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.578621 (E_RNA) where: Base-Base interactions energy: -267.844 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.029 local terms energy: -123.705520 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -14.821 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -392.453427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.453427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.453427 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.753 local terms energy: -125.058616 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -379.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.228776 (E_RNA) where: Base-Base interactions energy: -259.797 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.579 local terms energy: -118.852911 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -357.537153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.537153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.537153 (E_RNA) where: Base-Base interactions energy: -239.148 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.659 local terms energy: -117.730338 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.430 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -356.325367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.325367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.325367 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.023 local terms energy: -115.432992 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -366.423663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.423663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.423663 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.373 local terms energy: -123.465019 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -299.804605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.804605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.804605 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.092 local terms energy: -106.434189 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -216.995783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.995783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.995783 (E_RNA) where: Base-Base interactions energy: -136.521 where: short stacking energy: -57.651 Base-Backbone interact. energy: -0.643 local terms energy: -79.831297 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -8.158 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -118.208709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.208709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.208709 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.719 local terms energy: -66.832841 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -114.433357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.433357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.433357 (E_RNA) where: Base-Base interactions energy: -39.528 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.313 local terms energy: -74.591685 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -392.323257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323257 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.183 local terms energy: -126.933028 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -391.100574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.100574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.100574 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.652 local terms energy: -127.466511 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -38.382 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -368.857771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.857771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.857771 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.004 local terms energy: -123.834156 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -370.033469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.033469 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -105.104 Base-Backbone interact. energy: -0.017 local terms energy: -116.695523 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -31.744 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -351.689428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.689428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.689428 (E_RNA) where: Base-Base interactions energy: -244.830 where: short stacking energy: -109.091 Base-Backbone interact. energy: 0.026 local terms energy: -106.886090 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -351.971882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.971882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971882 (E_RNA) where: Base-Base interactions energy: -248.543 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.089 local terms energy: -103.339657 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -296.090032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.090032 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -81.108 Base-Backbone interact. energy: -0.100 local terms energy: -102.742413 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -218.135334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.135334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.135334 (E_RNA) where: Base-Base interactions energy: -139.198 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.880 local terms energy: -78.057270 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -118.250507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.250507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.250507 (E_RNA) where: Base-Base interactions energy: -47.346 where: short stacking energy: -32.631 Base-Backbone interact. energy: -0.183 local terms energy: -70.721872 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -123.750659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.750659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.750659 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.203 local terms energy: -71.625141 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -396.696497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.696497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.696497 (E_RNA) where: Base-Base interactions energy: -263.503 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.610 local terms energy: -132.583196 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -391.141210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.141210 (E_RNA) where: Base-Base interactions energy: -265.406 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.002 local terms energy: -125.733804 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -377.990040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.990040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.990040 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.670 local terms energy: -119.268870 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -35.203 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -356.812295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.812295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.812295 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.023 local terms energy: -112.425391 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -362.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.943835 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.623 local terms energy: -113.227587 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -355.488897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.488897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.488897 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.019 local terms energy: -107.575882 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -32.067 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -316.716032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.716032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.716032 (E_RNA) where: Base-Base interactions energy: -217.325 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.263 local terms energy: -99.128016 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -23.122 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -205.518449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.518449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.518449 (E_RNA) where: Base-Base interactions energy: -125.831 where: short stacking energy: -53.282 Base-Backbone interact. energy: 0.244 local terms energy: -79.931258 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -117.493963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.493963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.493963 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -36.670 Base-Backbone interact. energy: -0.477 local terms energy: -72.333479 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -108.510966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.510966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.510966 (E_RNA) where: Base-Base interactions energy: -44.795 where: short stacking energy: -40.212 Base-Backbone interact. energy: 0.103 local terms energy: -63.818949 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -390.849933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.849933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.849933 (E_RNA) where: Base-Base interactions energy: -266.782 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.004 local terms energy: -124.064091 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -380.612882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612882 (E_RNA) where: Base-Base interactions energy: -262.307 where: short stacking energy: -119.986 Base-Backbone interact. energy: -1.524 local terms energy: -116.782334 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -368.860018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.860018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860018 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.291 local terms energy: -118.965836 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -369.919133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.919133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.919133 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.002 local terms energy: -116.938090 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.106 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -366.281595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.281595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.281595 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.011 local terms energy: -117.318707 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.580 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -360.121895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.121895 (E_RNA) where: Base-Base interactions energy: -244.164 where: short stacking energy: -103.557 Base-Backbone interact. energy: -0.079 local terms energy: -115.879022 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -301.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.468735 (E_RNA) where: Base-Base interactions energy: -199.382 where: short stacking energy: -80.780 Base-Backbone interact. energy: 1.875 local terms energy: -103.961342 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -226.726763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.726763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.726763 (E_RNA) where: Base-Base interactions energy: -137.238 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.737 local terms energy: -88.750985 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -128.072719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.072719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.072719 (E_RNA) where: Base-Base interactions energy: -61.819 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.468 local terms energy: -65.786149 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -106.994286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.994286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.994286 (E_RNA) where: Base-Base interactions energy: -45.607 where: short stacking energy: -35.338 Base-Backbone interact. energy: 0.874 local terms energy: -62.261112 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -385.765405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.765405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.765405 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.025 local terms energy: -124.500080 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -37.668 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -383.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.084442 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.786 local terms energy: -120.456056 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -35.786 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -385.392275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.392275 (E_RNA) where: Base-Base interactions energy: -252.298 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.000 local terms energy: -133.093753 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -357.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.379213 (E_RNA) where: Base-Base interactions energy: -248.892 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.169 local terms energy: -108.318007 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -30.681 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -353.377870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.377870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.377870 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.204 local terms energy: -115.092087 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -363.209573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.209573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.209573 (E_RNA) where: Base-Base interactions energy: -250.023 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.000 local terms energy: -113.186216 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -301.688560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.688560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.688560 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.608 local terms energy: -99.514306 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -214.772347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772347 (E_RNA) where: Base-Base interactions energy: -130.867 where: short stacking energy: -60.277 Base-Backbone interact. energy: 0.230 local terms energy: -84.135794 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -18.584 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: 443 Temperature: 1.300000 Total energy: -121.017428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.017428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.017428 (E_RNA) where: Base-Base interactions energy: -54.360 where: short stacking energy: -36.474 Base-Backbone interact. energy: 0.215 local terms energy: -66.871776 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -99.131322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.131322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.131322 (E_RNA) where: Base-Base interactions energy: -35.186 where: short stacking energy: -34.710 Base-Backbone interact. energy: -0.111 local terms energy: -63.835222 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -396.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.387489 (E_RNA) where: Base-Base interactions energy: -270.861 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.000 local terms energy: -125.526577 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.253 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -396.414639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.414639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.414639 (E_RNA) where: Base-Base interactions energy: -272.274 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.764 local terms energy: -123.376379 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -373.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.042900 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.001 local terms energy: -113.069289 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -362.006516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.006516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.006516 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -113.505 Base-Backbone interact. energy: -0.612 local terms energy: -109.642943 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -366.472084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.472084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.472084 (E_RNA) where: Base-Base interactions energy: -249.401 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.687 local terms energy: -116.383356 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -342.503642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.503642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.503642 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.843 local terms energy: -108.979097 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.184 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -304.423523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.423523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.423523 (E_RNA) where: Base-Base interactions energy: -210.825 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.294 local terms energy: -93.304538 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -25.744 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -215.028659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028659 (E_RNA) where: Base-Base interactions energy: -130.037 where: short stacking energy: -59.740 Base-Backbone interact. energy: 0.448 local terms energy: -85.439561 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -128.423744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.423744 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -45.077 Base-Backbone interact. energy: -0.247 local terms energy: -73.317682 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -98.390949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.390949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.390949 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -28.099 Base-Backbone interact. energy: -0.388 local terms energy: -57.705502 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -7.857 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -378.250618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250618 (E_RNA) where: Base-Base interactions energy: -254.260 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.021 local terms energy: -123.969745 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -384.740149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740149 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.270 local terms energy: -129.037182 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -38.680 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -381.700863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.700863 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.713 local terms energy: -113.915560 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -10.332 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: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -362.413282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.413282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.413282 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.022 local terms energy: -115.928883 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -362.123541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123541 (E_RNA) where: Base-Base interactions energy: -240.026 where: short stacking energy: -106.733 Base-Backbone interact. energy: -0.766 local terms energy: -121.331973 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -302.066194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.066194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066194 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.825 local terms energy: -95.722302 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -309.869489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.869489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.869489 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.163 local terms energy: -94.644098 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -28.165 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -211.223885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.223885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.223885 (E_RNA) where: Base-Base interactions energy: -127.131 where: short stacking energy: -53.711 Base-Backbone interact. energy: 0.312 local terms energy: -84.405639 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -117.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.056345 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -40.118 Base-Backbone interact. energy: -0.080 local terms energy: -73.031860 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -101.851024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.851024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.851024 (E_RNA) where: Base-Base interactions energy: -32.108 where: short stacking energy: -29.170 Base-Backbone interact. energy: -0.149 local terms energy: -69.593972 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -392.322824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.322824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.322824 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.011 local terms energy: -120.412868 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -380.486748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.486748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.486748 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.496 local terms energy: -128.679093 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -375.971371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.971371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971371 (E_RNA) where: Base-Base interactions energy: -252.826 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.002 local terms energy: -123.143742 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -380.784610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.784610 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.776 local terms energy: -124.302844 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -365.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.450422 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.290 local terms energy: -107.526757 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.956 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -318.993971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993971 (E_RNA) where: Base-Base interactions energy: -215.078 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.311 local terms energy: -103.604414 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -303.653915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.653915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653915 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -90.832 Base-Backbone interact. energy: 0.853 local terms energy: -103.823508 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -24.537 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -210.730760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.730760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.730760 (E_RNA) where: Base-Base interactions energy: -124.415 where: short stacking energy: -62.903 Base-Backbone interact. energy: -1.260 local terms energy: -85.055414 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -9.440 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -118.579888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.579888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.579888 (E_RNA) where: Base-Base interactions energy: -59.476 where: short stacking energy: -36.090 Base-Backbone interact. energy: -1.049 local terms energy: -58.055138 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.701 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -103.762425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.762425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.762425 (E_RNA) where: Base-Base interactions energy: -27.366 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.165 local terms energy: -76.231836 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -391.655550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.655550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.655550 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.000 local terms energy: -117.670854 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -389.637347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.637347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.637347 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -119.712 Base-Backbone interact. energy: -1.058 local terms energy: -126.116807 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -34.143 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -384.232416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.232416 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.476 local terms energy: -127.882951 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -365.010645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.010645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.010645 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.576 local terms energy: -118.390114 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -367.114749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.114749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114749 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.012 local terms energy: -114.854212 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -293.811305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.811305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.811305 (E_RNA) where: Base-Base interactions energy: -194.688 where: short stacking energy: -86.870 Base-Backbone interact. energy: 0.135 local terms energy: -99.257766 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -298.866047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.866047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.866047 (E_RNA) where: Base-Base interactions energy: -195.264 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.047 local terms energy: -103.555060 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -14.293 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -217.374583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.374583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.374583 (E_RNA) where: Base-Base interactions energy: -133.587 where: short stacking energy: -54.660 Base-Backbone interact. energy: -1.670 local terms energy: -82.117755 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -118.467114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.467114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.467114 (E_RNA) where: Base-Base interactions energy: -45.484 where: short stacking energy: -45.410 Base-Backbone interact. energy: -0.130 local terms energy: -72.853331 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -6.167 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.488564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.488564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.488564 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -40.306 Base-Backbone interact. energy: -0.204 local terms energy: -78.478197 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -391.310149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.310149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.310149 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.001 local terms energy: -126.233150 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -393.973961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.973961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.973961 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.283 local terms energy: -128.415534 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -375.438790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.438790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438790 (E_RNA) where: Base-Base interactions energy: -259.236 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.597 local terms energy: -115.605100 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -362.496064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.496064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.496064 (E_RNA) where: Base-Base interactions energy: -243.774 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.589 local terms energy: -118.133167 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -365.737180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.737180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.737180 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.095 local terms energy: -108.561949 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -288.462045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.462045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.462045 (E_RNA) where: Base-Base interactions energy: -189.939 where: short stacking energy: -75.664 Base-Backbone interact. energy: -0.112 local terms energy: -98.411360 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -220.487831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.487831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.487831 (E_RNA) where: Base-Base interactions energy: -131.513 where: short stacking energy: -60.384 Base-Backbone interact. energy: -0.080 local terms energy: -88.895151 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -12.190 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -292.228564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.228564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.228564 (E_RNA) where: Base-Base interactions energy: -189.607 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.065 local terms energy: -102.556152 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -107.484921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484921 (E_RNA) where: Base-Base interactions energy: -33.470 where: short stacking energy: -33.470 Base-Backbone interact. energy: -0.321 local terms energy: -73.694346 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -118.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.551778 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.144 local terms energy: -80.896599 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -7.556 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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -397.068098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.068098 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -120.769 Base-Backbone interact. energy: -1.126 local terms energy: -130.062664 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -388.595623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.595623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595623 (E_RNA) where: Base-Base interactions energy: -267.758 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.050 local terms energy: -120.787287 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -371.876871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.876871 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.005 local terms energy: -115.478398 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -30.503 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -360.560014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.560014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.560014 (E_RNA) where: Base-Base interactions energy: -243.308 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.414 local terms energy: -116.838361 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -377.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.372781 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.862 local terms energy: -115.627060 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -33.185 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -323.631651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.631651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.631651 (E_RNA) where: Base-Base interactions energy: -225.476 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.189 local terms energy: -97.967588 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -210.268847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268847 (E_RNA) where: Base-Base interactions energy: -127.632 where: short stacking energy: -56.931 Base-Backbone interact. energy: 1.825 local terms energy: -84.461569 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -296.257597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.257597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.257597 (E_RNA) where: Base-Base interactions energy: -200.678 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.137 local terms energy: -95.442643 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -114.564840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.564840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.564840 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -42.187 Base-Backbone interact. energy: 0.194 local terms energy: -72.571805 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -113.824420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.824420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.824420 (E_RNA) where: Base-Base interactions energy: -32.295 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.680 local terms energy: -80.850014 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -380.505174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.505174 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.045 local terms energy: -125.619642 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -384.331594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.331594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.331594 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.005 local terms energy: -130.659216 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -379.765426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.765426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.765426 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -110.876 Base-Backbone interact. energy: 0.280 local terms energy: -121.209058 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -372.548898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.548898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.548898 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.066 local terms energy: -116.686518 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.065 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -367.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.249143 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -112.598 Base-Backbone interact. energy: -0.045 local terms energy: -121.218413 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.998 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: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -341.737704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.737704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.737704 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.063 local terms energy: -99.358625 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.653 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -286.276716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.276716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.276716 (E_RNA) where: Base-Base interactions energy: -187.857 where: short stacking energy: -80.568 Base-Backbone interact. energy: -0.246 local terms energy: -98.173569 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -21.350 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -221.071833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.071833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.071833 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -60.540 Base-Backbone interact. energy: 0.440 local terms energy: -73.723715 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -13.442 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -120.826831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.826831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.826831 (E_RNA) where: Base-Base interactions energy: -57.076 where: short stacking energy: -32.741 Base-Backbone interact. energy: 0.810 local terms energy: -64.560936 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: 1.910 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -104.574301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.574301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.574301 (E_RNA) where: Base-Base interactions energy: -37.980 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.254 local terms energy: -66.340519 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 0.928 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -386.609482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.609482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.609482 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.028 local terms energy: -125.617056 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -384.426575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.426575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.426575 (E_RNA) where: Base-Base interactions energy: -257.684 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.864 local terms energy: -125.877779 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -377.094876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.094876 (E_RNA) where: Base-Base interactions energy: -265.350 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.259 local terms energy: -111.485015 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -371.138616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.138616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138616 (E_RNA) where: Base-Base interactions energy: -249.853 where: short stacking energy: -112.188 Base-Backbone interact. energy: 0.941 local terms energy: -122.225698 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -371.372778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.372778 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -112.456 Base-Backbone interact. energy: -0.315 local terms energy: -117.693889 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -334.832532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.832532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.832532 (E_RNA) where: Base-Base interactions energy: -235.242 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.078 local terms energy: -99.512961 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -303.488650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.488650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.488650 (E_RNA) where: Base-Base interactions energy: -192.089 where: short stacking energy: -87.765 Base-Backbone interact. energy: 1.784 local terms energy: -113.183434 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -25.356 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -226.185270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.185270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.185270 (E_RNA) where: Base-Base interactions energy: -136.522 where: short stacking energy: -72.758 Base-Backbone interact. energy: -1.785 local terms energy: -87.877898 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -108.294400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.294400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.294400 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -40.069 Base-Backbone interact. energy: 0.737 local terms energy: -68.847607 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -102.596076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.596076 (E_RNA) where: Base-Base interactions energy: -37.910 where: short stacking energy: -29.997 Base-Backbone interact. energy: 0.862 local terms energy: -65.547778 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -390.882536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.882536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.882536 (E_RNA) where: Base-Base interactions energy: -264.002 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.027 local terms energy: -126.853270 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -22.664 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -379.017473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.017473 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -113.574 Base-Backbone interact. energy: -0.498 local terms energy: -120.353808 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -372.165706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165706 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -118.211 Base-Backbone interact. energy: 0.473 local terms energy: -117.212505 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -377.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.797215 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.014 local terms energy: -117.520741 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -372.369255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.369255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.369255 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.000 local terms energy: -121.155578 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.426 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -315.837957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.837957 (E_RNA) where: Base-Base interactions energy: -211.733 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.261 local terms energy: -103.843229 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -339.812630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.812630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.812630 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.704 local terms energy: -106.812791 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -31.056 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -249.553569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.553569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.553569 (E_RNA) where: Base-Base interactions energy: -166.565 where: short stacking energy: -66.930 Base-Backbone interact. energy: 0.871 local terms energy: -83.859140 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -15.024 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -117.469488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.469488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.469488 (E_RNA) where: Base-Base interactions energy: -52.312 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.165 local terms energy: -64.992144 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -102.328045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328045 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -33.397 Base-Backbone interact. energy: 1.525 local terms energy: -59.291630 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -394.886257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.886257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886257 (E_RNA) where: Base-Base interactions energy: -265.526 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.003 local terms energy: -129.357262 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.726 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -384.815593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.815593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815593 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.161 local terms energy: -120.852645 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -377.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099351 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.773 local terms energy: -125.631897 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.644386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644386 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.060 local terms energy: -117.129937 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.054 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -365.608601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.608601 (E_RNA) where: Base-Base interactions energy: -249.786 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.050 local terms energy: -115.772857 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -337.969625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.969625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.969625 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.363 local terms energy: -99.629952 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -28.852 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -311.624989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.624989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.624989 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -88.820 Base-Backbone interact. energy: -1.261 local terms energy: -99.379579 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.252 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -259.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.938195 (E_RNA) where: Base-Base interactions energy: -168.352 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.447 local terms energy: -91.139887 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -114.195483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.195483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.195483 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -41.662 Base-Backbone interact. energy: -1.338 local terms energy: -67.109997 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -121.511824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.511824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.511824 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -36.060 Base-Backbone interact. energy: 0.062 local terms energy: -63.902577 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -392.552233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.552233 (E_RNA) where: Base-Base interactions energy: -269.322 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.113 local terms energy: -123.117133 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -376.731838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.731838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.731838 (E_RNA) where: Base-Base interactions energy: -250.781 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.400 local terms energy: -125.550311 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -380.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969296 (E_RNA) where: Base-Base interactions energy: -257.246 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.298 local terms energy: -123.425768 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -360.612751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.612751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.612751 (E_RNA) where: Base-Base interactions energy: -242.384 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.195 local terms energy: -118.033479 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -355.394225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.394225 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.406 local terms energy: -109.605915 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -27.738 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: 454 Temperature: 1.150000 Total energy: -360.444948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.444948 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.006 local terms energy: -111.471794 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -303.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478071 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -87.071 Base-Backbone interact. energy: -1.296 local terms energy: -92.908505 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -233.131463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.131463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131463 (E_RNA) where: Base-Base interactions energy: -152.795 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.239 local terms energy: -80.097133 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -112.075032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.075032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.075032 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.286 local terms energy: -71.349606 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -111.449029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.449029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449029 (E_RNA) where: Base-Base interactions energy: -46.894 where: short stacking energy: -43.606 Base-Backbone interact. energy: -0.070 local terms energy: -64.484746 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -383.563116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.563116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563116 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.105 local terms energy: -126.402200 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.529 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -381.659289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659289 (E_RNA) where: Base-Base interactions energy: -259.136 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.892 local terms energy: -121.631348 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -374.846503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846503 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.020 local terms energy: -119.667993 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -372.760228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.760228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.760228 (E_RNA) where: Base-Base interactions energy: -257.349 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.242 local terms energy: -115.169003 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.247 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -358.698723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.698723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698723 (E_RNA) where: Base-Base interactions energy: -243.383 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.424 local terms energy: -114.891203 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -364.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.561301 (E_RNA) where: Base-Base interactions energy: -248.687 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.612 local terms energy: -115.261815 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -307.012638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.012638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.012638 (E_RNA) where: Base-Base interactions energy: -221.618 where: short stacking energy: -86.717 Base-Backbone interact. energy: -0.733 local terms energy: -84.662214 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -15.609 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -266.136974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.136974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.136974 (E_RNA) where: Base-Base interactions energy: -166.401 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.560 local terms energy: -99.175685 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -107.924476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.924476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.924476 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.131 local terms energy: -66.046871 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -4.455 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -115.662181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.662181 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -32.750 Base-Backbone interact. energy: -0.764 local terms energy: -67.444402 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/test-ca39c4f0_01 DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -389.276223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.276223 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.831 local terms energy: -129.340265 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -382.014401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.014401 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -115.337 Base-Backbone interact. energy: -1.210 local terms energy: -122.375862 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.041 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -375.533472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.533472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.533472 (E_RNA) where: Base-Base interactions energy: -251.462 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.420 local terms energy: -123.651693 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -368.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.616432 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.001 local terms energy: -111.251572 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -368.727216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.727216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.727216 (E_RNA) where: Base-Base interactions energy: -246.713 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.006 local terms energy: -122.008311 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -354.054644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.054644 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.262 local terms energy: -115.622363 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.273 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -266.229014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.229014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.229014 (E_RNA) where: Base-Base interactions energy: -186.939 where: short stacking energy: -71.613 Base-Backbone interact. energy: 1.274 local terms energy: -80.564065 where: bonds (distance) C4'-P energy: -7.505 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -249.329382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.329382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.329382 (E_RNA) where: Base-Base interactions energy: -162.435 where: short stacking energy: -65.826 Base-Backbone interact. energy: -0.207 local terms energy: -86.687458 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -132.346510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.346510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.346510 (E_RNA) where: Base-Base interactions energy: -53.161 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.121 local terms energy: -79.065090 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -113.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.280579 (E_RNA) where: Base-Base interactions energy: -42.327 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.911 local terms energy: -70.042530 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -1.499 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -387.427720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427720 (E_RNA) where: Base-Base interactions energy: -262.343 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.186 local terms energy: -124.899490 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -38.759 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -386.378445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378445 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -113.130 Base-Backbone interact. energy: 0.401 local terms energy: -131.065906 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.888 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -378.167520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.167520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.167520 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.014 local terms energy: -130.607488 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -367.608941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.608941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.608941 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.746 local terms energy: -115.857443 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -352.723712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.723712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.723712 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.178 local terms energy: -115.196191 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -354.038824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.038824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.038824 (E_RNA) where: Base-Base interactions energy: -246.543 where: short stacking energy: -97.382 Base-Backbone interact. energy: -0.407 local terms energy: -107.088511 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -15.074 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -240.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118018 (E_RNA) where: Base-Base interactions energy: -154.161 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.108 local terms energy: -85.849222 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -17.203 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -243.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.011367 (E_RNA) where: Base-Base interactions energy: -154.468 where: short stacking energy: -58.764 Base-Backbone interact. energy: -1.819 local terms energy: -86.724565 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -116.033617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.033617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.033617 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -36.361 Base-Backbone interact. energy: -0.204 local terms energy: -68.740276 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -3.522 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -112.289566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.289566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.289566 (E_RNA) where: Base-Base interactions energy: -52.698 where: short stacking energy: -37.924 Base-Backbone interact. energy: 0.838 local terms energy: -60.429055 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -396.110568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.110568 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.281 local terms energy: -126.586760 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -37.727 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -390.041989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.041989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041989 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.015 local terms energy: -120.702712 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.696 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -387.893007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.893007 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.015 local terms energy: -129.362463 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -365.356222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.356222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.356222 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.158 local terms energy: -117.583829 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -362.117712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.117712 (E_RNA) where: Base-Base interactions energy: -233.959 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.031 local terms energy: -128.127923 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -353.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.054378 (E_RNA) where: Base-Base interactions energy: -246.635 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.780 local terms energy: -105.638686 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -246.191440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.191440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.191440 (E_RNA) where: Base-Base interactions energy: -144.121 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.285 local terms energy: -101.785835 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -251.111008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.111008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.111008 (E_RNA) where: Base-Base interactions energy: -161.328 where: short stacking energy: -65.409 Base-Backbone interact. energy: 0.277 local terms energy: -90.059588 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.679 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -159.948856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.948856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.948856 (E_RNA) where: Base-Base interactions energy: -88.009 where: short stacking energy: -43.032 Base-Backbone interact. energy: -0.384 local terms energy: -71.555718 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -112.429350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429350 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -42.939 Base-Backbone interact. energy: -0.783 local terms energy: -62.968521 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -13.865 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)