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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/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/vhk-d83912b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhk-d83912b3/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759102 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.047 local terms energy: -93.518704 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -152.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664363 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.285 local terms energy: -87.419472 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -129.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.008737 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.228 local terms energy: -66.367806 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -198.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831784 (E_RNA) where: Base-Base interactions energy: -102.730 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.091 local terms energy: -96.010836 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -202.407961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407961 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -62.739 Base-Backbone interact. energy: 0.060 local terms energy: -85.843740 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -204.788984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.788984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.788984 (E_RNA) where: Base-Base interactions energy: -114.605 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.184 local terms energy: -90.000274 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -202.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673259 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.080 local terms energy: -92.480611 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -144.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.594447 (E_RNA) where: Base-Base interactions energy: -77.415 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.331 local terms energy: -66.849023 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.798 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -209.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648331 (E_RNA) where: Base-Base interactions energy: -113.738 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.154 local terms energy: -95.756482 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552274 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.792 local terms energy: -94.152433 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -137.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016249 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.259 local terms energy: -61.277439 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -129.636437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636437 (E_RNA) where: Base-Base interactions energy: -60.165 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.189 local terms energy: -69.281900 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -128.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.411631 (E_RNA) where: Base-Base interactions energy: -46.870 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.126 local terms energy: -81.416347 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -378.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480861 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.415 local terms energy: -124.749866 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -252.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.804884 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.165 local terms energy: -103.124706 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -193.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.559185 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.460 local terms energy: -82.687117 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -135.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.097125 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -46.129 Base-Backbone interact. energy: 0.245 local terms energy: -85.748471 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -10.996 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -122.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625729 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -31.916 Base-Backbone interact. energy: 1.716 local terms energy: -82.192591 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511342 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -25.491 Base-Backbone interact. energy: 2.386 local terms energy: -76.499242 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -267.539709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539709 (E_RNA) where: Base-Base interactions energy: -169.190 where: short stacking energy: -79.463 Base-Backbone interact. energy: 0.317 local terms energy: -98.667543 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -156.636192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.636192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.636192 (E_RNA) where: Base-Base interactions energy: -66.709 where: short stacking energy: -56.761 Base-Backbone interact. energy: -0.102 local terms energy: -89.825314 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -206.881111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881111 (E_RNA) where: Base-Base interactions energy: -113.692 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.286 local terms energy: -92.902744 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -16.884 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -129.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479289 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.296 local terms energy: -79.148619 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.811796 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.181 local terms energy: -79.471772 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.945429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.945429 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -30.049 Base-Backbone interact. energy: 3.008 local terms energy: -80.286105 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -287.597234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.597234 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.060 local terms energy: -100.951261 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -204.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498871 (E_RNA) where: Base-Base interactions energy: -118.996 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.834 local terms energy: -84.668192 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -15.222 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -150.633636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.633636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.633636 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.027 local terms energy: -78.751240 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -8.266 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: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -204.004252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004252 (E_RNA) where: Base-Base interactions energy: -104.841 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.837 local terms energy: -98.326324 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -14.849 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -112.865151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.865151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.865151 (E_RNA) where: Base-Base interactions energy: -35.680 where: short stacking energy: -28.540 Base-Backbone interact. energy: -0.635 local terms energy: -76.550403 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -1.528 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -112.337001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.337001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.337001 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -30.838 Base-Backbone interact. energy: -0.285 local terms energy: -64.764430 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -100.991756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.991756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.991756 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -28.271 Base-Backbone interact. energy: -0.330 local terms energy: -68.117410 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -14.102 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: 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: -280.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.318658 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.839 local terms energy: -104.296416 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -194.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.794418 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.761 local terms energy: -67.838563 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.658 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -208.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561677 (E_RNA) where: Base-Base interactions energy: -117.028 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.568 local terms energy: -90.965177 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -15.849 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: 15 Temperature: 1.200000 Total energy: -123.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.697215 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.229 local terms energy: -65.905758 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -114.275511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.275511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.275511 (E_RNA) where: Base-Base interactions energy: -40.875 where: short stacking energy: -32.799 Base-Backbone interact. energy: 1.842 local terms energy: -75.242625 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -107.377008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.377008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.377008 (E_RNA) where: Base-Base interactions energy: -43.142 where: short stacking energy: -35.818 Base-Backbone interact. energy: 0.030 local terms energy: -64.265148 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -3.372 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -124.729613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.729613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.729613 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.222 local terms energy: -65.034898 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -313.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.257742 (E_RNA) where: Base-Base interactions energy: -214.648 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.252 local terms energy: -98.357631 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -217.435363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.435363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.435363 (E_RNA) where: Base-Base interactions energy: -125.346 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.124 local terms energy: -91.965313 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -154.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.325854 (E_RNA) where: Base-Base interactions energy: -77.689 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.066 local terms energy: -76.570721 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -135.619753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.619753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.619753 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -52.456 Base-Backbone interact. energy: -0.313 local terms energy: -72.479225 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: 2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -134.947125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.947125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.947125 (E_RNA) where: Base-Base interactions energy: -58.150 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.414 local terms energy: -76.383360 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -11.085 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -118.737738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.737738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.737738 (E_RNA) where: Base-Base interactions energy: -44.891 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.500 local terms energy: -73.346570 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -102.999229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.999229 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -16.206 Base-Backbone interact. energy: 0.191 local terms energy: -60.649407 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: 9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -311.022063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022063 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -97.204 Base-Backbone interact. energy: 0.175 local terms energy: -102.685063 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -201.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.721883 (E_RNA) where: Base-Base interactions energy: -116.969 where: short stacking energy: -69.462 Base-Backbone interact. energy: -1.098 local terms energy: -83.655608 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -151.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.670408 (E_RNA) where: Base-Base interactions energy: -63.074 where: short stacking energy: -55.489 Base-Backbone interact. energy: 4.339 local terms energy: -92.936279 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -16.123 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -126.804614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.804614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.804614 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.410 local terms energy: -79.167801 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 0.604 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -117.522652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.522652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.522652 (E_RNA) where: Base-Base interactions energy: -50.869 where: short stacking energy: -37.063 Base-Backbone interact. energy: 3.041 local terms energy: -69.694803 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -127.286333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.286333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.286333 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -39.500 Base-Backbone interact. energy: -0.079 local terms energy: -74.020474 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -7.344 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -108.227795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.227795 (E_RNA) where: Base-Base interactions energy: -37.654 where: short stacking energy: -34.340 Base-Backbone interact. energy: -0.073 local terms energy: -70.500860 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -307.268276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.268276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268276 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.710 local terms energy: -99.163011 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -265.710656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.710656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.710656 (E_RNA) where: Base-Base interactions energy: -171.683 where: short stacking energy: -79.764 Base-Backbone interact. energy: -1.198 local terms energy: -92.829475 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -200.900606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900606 (E_RNA) where: Base-Base interactions energy: -108.167 where: short stacking energy: -57.890 Base-Backbone interact. energy: -0.303 local terms energy: -92.431115 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -13.582 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -146.519030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.519030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.519030 (E_RNA) where: Base-Base interactions energy: -66.738 where: short stacking energy: -43.729 Base-Backbone interact. energy: 0.573 local terms energy: -80.353570 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -166.385450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.385450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.385450 (E_RNA) where: Base-Base interactions energy: -96.560 where: short stacking energy: -52.655 Base-Backbone interact. energy: -1.323 local terms energy: -68.502237 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -6.130 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -119.132673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.132673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.132673 (E_RNA) where: Base-Base interactions energy: -47.131 where: short stacking energy: -45.922 Base-Backbone interact. energy: -0.518 local terms energy: -71.484163 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -101.639228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.639228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.639228 (E_RNA) where: Base-Base interactions energy: -36.136 where: short stacking energy: -21.889 Base-Backbone interact. energy: -0.877 local terms energy: -64.625714 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159433 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -103.010 Base-Backbone interact. energy: -2.417 local terms energy: -112.321429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -301.068883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.068883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.068883 (E_RNA) where: Base-Base interactions energy: -193.495 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.750 local terms energy: -106.823300 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -27.733 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: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -281.333796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.333796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.333796 (E_RNA) where: Base-Base interactions energy: -179.568 where: short stacking energy: -81.740 Base-Backbone interact. energy: 0.598 local terms energy: -102.363905 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -223.829628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.829628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829628 (E_RNA) where: Base-Base interactions energy: -135.137 where: short stacking energy: -75.296 Base-Backbone interact. energy: -1.198 local terms energy: -87.494609 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -135.201372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.201372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.201372 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.216 local terms energy: -81.154789 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -115.225646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.225646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.225646 (E_RNA) where: Base-Base interactions energy: -43.672 where: short stacking energy: -32.287 Base-Backbone interact. energy: -0.593 local terms energy: -70.960828 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: 2.779 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -128.265364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.265364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.265364 (E_RNA) where: Base-Base interactions energy: -60.211 where: short stacking energy: -34.865 Base-Backbone interact. energy: -0.698 local terms energy: -67.356982 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -2.597 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -113.079512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.079512 (E_RNA) where: Base-Base interactions energy: -31.071 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.178 local terms energy: -81.830664 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -10.125 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -389.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882892 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.324 local terms energy: -127.169363 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -335.197960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197960 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.092 local terms energy: -104.161851 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -297.170209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.170209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.170209 (E_RNA) where: Base-Base interactions energy: -184.797 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.026 local terms energy: -112.347478 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.026 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -264.126491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.126491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.126491 (E_RNA) where: Base-Base interactions energy: -170.149 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.121 local terms energy: -93.856201 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -21.944 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -284.810800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.810800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.810800 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.302 local terms energy: -94.438612 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -19.139 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -139.074447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.074447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.074447 (E_RNA) where: Base-Base interactions energy: -61.467 where: short stacking energy: -48.278 Base-Backbone interact. energy: -1.100 local terms energy: -76.507486 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -142.570895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.570895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.570895 (E_RNA) where: Base-Base interactions energy: -69.030 where: short stacking energy: -48.905 Base-Backbone interact. energy: 2.368 local terms energy: -75.908036 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -123.111213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.111213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.111213 (E_RNA) where: Base-Base interactions energy: -46.380 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.250 local terms energy: -76.481576 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -5.488 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -102.500843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.500843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.500843 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -21.074 Base-Backbone interact. energy: -0.407 local terms energy: -68.005434 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -295.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.166003 (E_RNA) where: Base-Base interactions energy: -189.823 where: short stacking energy: -94.883 Base-Backbone interact. energy: -1.277 local terms energy: -104.066168 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -279.268419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.268419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.268419 (E_RNA) where: Base-Base interactions energy: -173.736 where: short stacking energy: -83.252 Base-Backbone interact. energy: 0.285 local terms energy: -105.817017 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -22.239 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -280.118211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.118211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.118211 (E_RNA) where: Base-Base interactions energy: -190.418 where: short stacking energy: -88.506 Base-Backbone interact. energy: -1.768 local terms energy: -87.931775 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.857 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -133.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.306732 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.215 local terms energy: -83.337865 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -122.876055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.876055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.876055 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -46.041 Base-Backbone interact. energy: -0.146 local terms energy: -68.092986 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -113.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.662307 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.280 local terms energy: -75.941169 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -105.585604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.585604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.585604 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -37.899 Base-Backbone interact. energy: 0.677 local terms energy: -61.514484 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -399.396970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396970 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.011 local terms energy: -131.634654 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -387.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365219 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.005 local terms energy: -122.907956 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: -298.902102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.902102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.902102 (E_RNA) where: Base-Base interactions energy: -190.449 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.511 local terms energy: -107.941230 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -270.428162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.428162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.428162 (E_RNA) where: Base-Base interactions energy: -172.042 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.922 local terms energy: -97.464264 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -20.998 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -248.237547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.237547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.237547 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.258 local terms energy: -99.995490 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -22.819 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -150.906615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.906615 (E_RNA) where: Base-Base interactions energy: -65.087 where: short stacking energy: -45.653 Base-Backbone interact. energy: -0.201 local terms energy: -85.618456 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -7.700 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -136.988455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.988455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.988455 (E_RNA) where: Base-Base interactions energy: -61.296 where: short stacking energy: -46.968 Base-Backbone interact. energy: -1.333 local terms energy: -74.359626 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -12.075 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -117.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.231566 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -34.980 Base-Backbone interact. energy: -0.211 local terms energy: -77.429627 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -7.827 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -113.065269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.065269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.065269 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -38.035 Base-Backbone interact. energy: 0.168 local terms energy: -65.601957 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -395.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025140 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.648 local terms energy: -129.095641 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -387.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898208 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.025 local terms energy: -124.485698 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: -308.362411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.362411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.362411 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.004 local terms energy: -113.760286 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -29.603 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -270.425210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.425210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.425210 (E_RNA) where: Base-Base interactions energy: -167.896 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.851 local terms energy: -101.677619 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -240.975970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.975970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.975970 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -78.369 Base-Backbone interact. energy: 0.052 local terms energy: -92.406328 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -184.121441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.121441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.121441 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -48.661 Base-Backbone interact. energy: -1.273 local terms energy: -77.384549 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -116.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.598809 (E_RNA) where: Base-Base interactions energy: -44.203 where: short stacking energy: -35.258 Base-Backbone interact. energy: 0.674 local terms energy: -73.070575 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -115.259547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.259547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.259547 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -34.012 Base-Backbone interact. energy: 0.875 local terms energy: -75.044779 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -91.909518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.909518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.909518 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -24.439 Base-Backbone interact. energy: -0.798 local terms energy: -58.132985 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.167878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.167878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.167878 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.688 local terms energy: -127.037618 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.277 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -396.930833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.930833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.930833 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.005 local terms energy: -134.111889 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -307.247800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.247800 (E_RNA) where: Base-Base interactions energy: -192.108 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.125 local terms energy: -115.014971 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -317.306009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.306009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.306009 (E_RNA) where: Base-Base interactions energy: -206.944 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.604 local terms energy: -109.758716 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -28.475 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -262.470082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.470082 (E_RNA) where: Base-Base interactions energy: -174.881 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.544 local terms energy: -87.045454 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -21.355 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -207.575135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.575135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.575135 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.175 local terms energy: -82.617503 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -205.012628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.012628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.012628 (E_RNA) where: Base-Base interactions energy: -127.621 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.140 local terms energy: -77.251481 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -12.671 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -122.725630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.725630 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -36.348 Base-Backbone interact. energy: -0.421 local terms energy: -76.788505 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -9.980 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -125.261057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261057 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.901 local terms energy: -79.572715 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.707082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.707082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.707082 (E_RNA) where: Base-Base interactions energy: -52.774 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.138 local terms energy: -73.795253 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -9.370 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -398.007954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007954 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.001 local terms energy: -128.733382 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -20.463 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -385.601883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.601883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601883 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.014 local terms energy: -117.239008 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.288 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -298.351653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.351653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.351653 (E_RNA) where: Base-Base interactions energy: -181.784 where: short stacking energy: -104.736 Base-Backbone interact. energy: -1.006 local terms energy: -115.561547 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -320.351376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.351376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.351376 (E_RNA) where: Base-Base interactions energy: -219.948 where: short stacking energy: -90.104 Base-Backbone interact. energy: 2.150 local terms energy: -102.553800 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -284.075947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.075947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.075947 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -88.656 Base-Backbone interact. energy: 0.521 local terms energy: -98.769223 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -259.368691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.368691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.368691 (E_RNA) where: Base-Base interactions energy: -167.552 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.005 local terms energy: -91.811744 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -174.870844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.870844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.870844 (E_RNA) where: Base-Base interactions energy: -92.936 where: short stacking energy: -48.986 Base-Backbone interact. energy: -0.321 local terms energy: -81.613844 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -3.852 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: 25 Temperature: 1.250000 Total energy: -115.681275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681275 (E_RNA) where: Base-Base interactions energy: -60.753 where: short stacking energy: -41.935 Base-Backbone interact. energy: -0.604 local terms energy: -54.324905 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -124.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389255 (E_RNA) where: Base-Base interactions energy: -52.681 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.926 local terms energy: -70.782350 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.433 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -109.891009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891009 (E_RNA) where: Base-Base interactions energy: -47.930 where: short stacking energy: -49.130 Base-Backbone interact. energy: 0.207 local terms energy: -62.168182 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -3.877 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -384.796820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796820 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -119.031 Base-Backbone interact. energy: 0.243 local terms energy: -122.551245 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -33.254 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -386.924150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924150 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.001 local terms energy: -115.650193 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -38.406 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -327.512534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.512534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.512534 (E_RNA) where: Base-Base interactions energy: -218.980 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.060 local terms energy: -108.472861 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -284.059599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.059599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.059599 (E_RNA) where: Base-Base interactions energy: -170.063 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.143 local terms energy: -113.853133 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -25.502 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -285.689440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.689440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.689440 (E_RNA) where: Base-Base interactions energy: -181.400 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.956 local terms energy: -103.334289 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -275.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.277114 (E_RNA) where: Base-Base interactions energy: -181.370 where: short stacking energy: -78.392 Base-Backbone interact. energy: -0.715 local terms energy: -93.191775 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -207.083144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.083144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.083144 (E_RNA) where: Base-Base interactions energy: -116.677 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.290 local terms energy: -90.115528 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -17.193 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -120.278176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.278176 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -43.656 Base-Backbone interact. energy: 0.084 local terms energy: -76.706745 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -3.024 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: 26 Temperature: 1.300000 Total energy: -109.109395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.109395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.109395 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -25.832 Base-Backbone interact. energy: -1.124 local terms energy: -66.974809 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 0.523 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -101.841902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.841902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.841902 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.420 local terms energy: -65.583423 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -394.198981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.198981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.198981 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.678 local terms energy: -123.042902 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -381.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670570 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.013 local terms energy: -119.591815 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -327.587020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.587020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.587020 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -98.688 Base-Backbone interact. energy: -1.069 local terms energy: -104.424827 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.203 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -332.710776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.710776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.710776 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -94.775 Base-Backbone interact. energy: -1.339 local terms energy: -106.496831 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -288.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.796382 (E_RNA) where: Base-Base interactions energy: -176.927 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.036 local terms energy: -111.833709 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -283.491434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.491434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.491434 (E_RNA) where: Base-Base interactions energy: -177.028 where: short stacking energy: -83.009 Base-Backbone interact. energy: -0.038 local terms energy: -106.425300 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -192.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.407061 (E_RNA) where: Base-Base interactions energy: -106.863 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.413 local terms energy: -85.131406 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -14.835 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -143.419772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.419772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.419772 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -39.365 Base-Backbone interact. energy: -0.494 local terms energy: -77.609367 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -4.466 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: 27 Temperature: 1.300000 Total energy: -118.624954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.624954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.624954 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -32.793 Base-Backbone interact. energy: 0.287 local terms energy: -78.046079 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -103.876001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.876001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.876001 (E_RNA) where: Base-Base interactions energy: -39.543 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.377 local terms energy: -63.955588 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: 6.389 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: 28 Temperature: 0.900000 Total energy: -398.587118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.587118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.587118 (E_RNA) where: Base-Base interactions energy: -272.551 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.592 local terms energy: -125.444138 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -381.773566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.773566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.773566 (E_RNA) where: Base-Base interactions energy: -268.818 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.950 local terms energy: -112.004903 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -318.644135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.644135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.644135 (E_RNA) where: Base-Base interactions energy: -207.321 where: short stacking energy: -91.496 Base-Backbone interact. energy: -1.408 local terms energy: -109.915211 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -333.072023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.072023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.072023 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -100.741 Base-Backbone interact. energy: -1.005 local terms energy: -113.764479 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -30.350 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -289.860432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.860432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.860432 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -85.467 Base-Backbone interact. energy: 1.940 local terms energy: -101.925918 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -24.377 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: 28 Temperature: 1.150000 Total energy: -266.817074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.817074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.817074 (E_RNA) where: Base-Base interactions energy: -170.308 where: short stacking energy: -95.738 Base-Backbone interact. energy: 4.588 local terms energy: -101.096898 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -152.763189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.763189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.763189 (E_RNA) where: Base-Base interactions energy: -75.839 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.308 local terms energy: -76.616413 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -182.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.814921 (E_RNA) where: Base-Base interactions energy: -116.907 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.240 local terms energy: -65.668155 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -4.697 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -9.906 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -111.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.435398 (E_RNA) where: Base-Base interactions energy: -41.694 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.554 local terms energy: -69.187645 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -98.031671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.031671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.031671 (E_RNA) where: Base-Base interactions energy: -24.070 where: short stacking energy: -22.837 Base-Backbone interact. energy: 0.534 local terms energy: -74.495442 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -386.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987920 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.052 local terms energy: -123.311164 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -37.126 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: 29 Temperature: 0.950000 Total energy: -377.628832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628832 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.289 local terms energy: -125.152878 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -330.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471875 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -96.715 Base-Backbone interact. energy: 0.644 local terms energy: -116.526017 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -334.122060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.122060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.122060 (E_RNA) where: Base-Base interactions energy: -216.861 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.676 local terms energy: -116.584607 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -265.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.746029 (E_RNA) where: Base-Base interactions energy: -177.680 where: short stacking energy: -81.279 Base-Backbone interact. energy: -0.002 local terms energy: -88.064042 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -239.547346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.547346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.547346 (E_RNA) where: Base-Base interactions energy: -128.789 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.016 local terms energy: -110.742247 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -123.213334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.213334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.213334 (E_RNA) where: Base-Base interactions energy: -43.491 where: short stacking energy: -28.923 Base-Backbone interact. energy: -2.099 local terms energy: -77.622841 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -184.239296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.239296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.239296 (E_RNA) where: Base-Base interactions energy: -101.996 where: short stacking energy: -51.585 Base-Backbone interact. energy: 3.620 local terms energy: -85.863411 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -114.008247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.008247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.008247 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -35.124 Base-Backbone interact. energy: -0.211 local terms energy: -65.939039 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -106.222707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.222707 (E_RNA) where: Base-Base interactions energy: -48.130 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.564 local terms energy: -57.528369 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -392.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184130 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.109 local terms energy: -125.088417 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -389.727472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.727472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.727472 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -123.450 Base-Backbone interact. energy: 0.466 local terms energy: -124.820839 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -331.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.452925 (E_RNA) where: Base-Base interactions energy: -217.639 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.412 local terms energy: -113.402102 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -29.170 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -296.655604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.655604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.655604 (E_RNA) where: Base-Base interactions energy: -200.165 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.707 local terms energy: -95.784536 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -22.602 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -282.557285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.557285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.557285 (E_RNA) where: Base-Base interactions energy: -183.250 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.046 local terms energy: -99.261459 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -249.484630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484630 (E_RNA) where: Base-Base interactions energy: -143.695 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.010 local terms energy: -105.779316 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -20.749 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -192.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.893664 (E_RNA) where: Base-Base interactions energy: -104.528 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.227 local terms energy: -88.139013 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -128.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.736168 (E_RNA) where: Base-Base interactions energy: -60.060 where: short stacking energy: -40.173 Base-Backbone interact. energy: -0.677 local terms energy: -67.998776 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -115.537526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.537526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.537526 (E_RNA) where: Base-Base interactions energy: -34.629 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.157 local terms energy: -80.751883 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.188 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -124.788180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.788180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.788180 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.434 local terms energy: -68.763414 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: 4.164 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: 31 Temperature: 0.900000 Total energy: -388.193586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.193586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.193586 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -121.050 Base-Backbone interact. energy: -1.168 local terms energy: -123.601710 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.917 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -384.787260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.787260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787260 (E_RNA) where: Base-Base interactions energy: -264.299 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.272 local terms energy: -120.215626 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.076 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -355.801218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.801218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.801218 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -112.011 Base-Backbone interact. energy: 0.392 local terms energy: -117.927656 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -302.108537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.108537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.108537 (E_RNA) where: Base-Base interactions energy: -201.978 where: short stacking energy: -92.088 Base-Backbone interact. energy: -0.020 local terms energy: -100.110800 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -299.657560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.657560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.657560 (E_RNA) where: Base-Base interactions energy: -197.175 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.675 local terms energy: -101.807160 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -216.734842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.734842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.734842 (E_RNA) where: Base-Base interactions energy: -119.815 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.830 local terms energy: -96.089511 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -238.767381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.767381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.767381 (E_RNA) where: Base-Base interactions energy: -149.839 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.547 local terms energy: -88.381591 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -5.999 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -113.959706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.959706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.959706 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.324 local terms energy: -65.325660 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -124.665937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.665937 (E_RNA) where: Base-Base interactions energy: -43.468 where: short stacking energy: -43.468 Base-Backbone interact. energy: -0.069 local terms energy: -81.128964 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -111.612693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.612693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.612693 (E_RNA) where: Base-Base interactions energy: -27.940 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.796 local terms energy: -82.876030 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -388.692713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.692713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692713 (E_RNA) where: Base-Base interactions energy: -258.941 where: short stacking energy: -117.955 Base-Backbone interact. energy: -1.865 local terms energy: -127.886815 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -39.736 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: 32 Temperature: 0.950000 Total energy: -385.794512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794512 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.065 local terms energy: -131.051486 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.554 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -363.397373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.397373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.397373 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.157 local terms energy: -113.367181 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -297.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.395996 (E_RNA) where: Base-Base interactions energy: -196.458 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.040 local terms energy: -100.897538 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -301.032171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.032171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.032171 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.103 local terms energy: -96.903762 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -21.757 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -206.203127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.203127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.203127 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -67.008 Base-Backbone interact. energy: 1.156 local terms energy: -83.168756 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -12.232 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -201.340974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.340974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.340974 (E_RNA) where: Base-Base interactions energy: -105.669 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.313 local terms energy: -95.359084 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -123.531778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.531778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.531778 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.237 local terms energy: -80.507814 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -116.000218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.000218 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -40.669 Base-Backbone interact. energy: -0.162 local terms energy: -71.010025 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -108.802848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.802848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.802848 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -26.423 Base-Backbone interact. energy: 0.177 local terms energy: -67.039760 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -393.718466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.718466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.718466 (E_RNA) where: Base-Base interactions energy: -270.525 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.001 local terms energy: -123.192549 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -378.876549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.876549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.876549 (E_RNA) where: Base-Base interactions energy: -247.997 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.919 local terms energy: -129.959930 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -382.153073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.153073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.153073 (E_RNA) where: Base-Base interactions energy: -262.771 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.337 local terms energy: -119.045081 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -331.157626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.157626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.157626 (E_RNA) where: Base-Base interactions energy: -221.647 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.078 local terms energy: -109.432767 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -29.230 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -301.632198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632198 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -84.800 Base-Backbone interact. energy: 0.067 local terms energy: -100.046311 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -196.651400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.651400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.651400 (E_RNA) where: Base-Base interactions energy: -119.859 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.274 local terms energy: -76.518017 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -177.329765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329765 (E_RNA) where: Base-Base interactions energy: -98.751 where: short stacking energy: -57.008 Base-Backbone interact. energy: -0.373 local terms energy: -78.206497 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -124.138899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.138899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.138899 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -35.996 Base-Backbone interact. energy: -0.339 local terms energy: -69.793036 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -117.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499661 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.075 local terms energy: -69.878645 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -5.744 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.167703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167703 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -44.782 Base-Backbone interact. energy: -0.026 local terms energy: -52.907467 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -390.744905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744905 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.045 local terms energy: -127.734546 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -393.327286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327286 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -120.160 Base-Backbone interact. energy: -3.233 local terms energy: -128.831527 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.707 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -381.722840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.722840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.722840 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -118.069 Base-Backbone interact. energy: 0.070 local terms energy: -120.722855 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -329.908016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.908016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.908016 (E_RNA) where: Base-Base interactions energy: -234.460 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.488 local terms energy: -94.959912 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -10.859 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -281.237950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237950 (E_RNA) where: Base-Base interactions energy: -182.221 where: short stacking energy: -98.671 Base-Backbone interact. energy: 0.173 local terms energy: -99.189980 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -199.405205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.405205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.405205 (E_RNA) where: Base-Base interactions energy: -110.716 where: short stacking energy: -65.835 Base-Backbone interact. energy: -0.250 local terms energy: -88.439716 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -132.623500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.623500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.623500 (E_RNA) where: Base-Base interactions energy: -65.735 where: short stacking energy: -41.887 Base-Backbone interact. energy: 0.244 local terms energy: -67.133424 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: 3.709 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: 34 Temperature: 1.250000 Total energy: -118.508157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.508157 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.506 local terms energy: -76.263289 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -108.915830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.915830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.915830 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -33.702 Base-Backbone interact. energy: 1.233 local terms energy: -67.362678 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: 0.813 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -115.815808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.815808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.815808 (E_RNA) where: Base-Base interactions energy: -48.398 where: short stacking energy: -24.720 Base-Backbone interact. energy: 0.765 local terms energy: -68.182689 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -391.909098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909098 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -114.997 Base-Backbone interact. energy: -1.173 local terms energy: -122.107720 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.040 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -390.850925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.850925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.850925 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.236 local terms energy: -119.604106 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -377.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.082850 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -112.782 Base-Backbone interact. energy: -0.154 local terms energy: -118.647308 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -351.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.916152 (E_RNA) where: Base-Base interactions energy: -240.316 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.012 local terms energy: -111.587897 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -304.754014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.754014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.754014 (E_RNA) where: Base-Base interactions energy: -200.404 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.035 local terms energy: -104.314596 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -212.729904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.729904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.729904 (E_RNA) where: Base-Base interactions energy: -127.339 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.221 local terms energy: -85.170551 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -132.385820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.385820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.385820 (E_RNA) where: Base-Base interactions energy: -53.240 where: short stacking energy: -29.186 Base-Backbone interact. energy: -1.201 local terms energy: -77.945366 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -119.903726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.903726 (E_RNA) where: Base-Base interactions energy: -42.277 where: short stacking energy: -23.991 Base-Backbone interact. energy: -1.598 local terms energy: -76.028850 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -118.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.882981 (E_RNA) where: Base-Base interactions energy: -48.364 where: short stacking energy: -44.787 Base-Backbone interact. energy: 4.162 local terms energy: -74.681324 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -116.412028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.412028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.412028 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.093 local terms energy: -67.789964 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -382.683588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.683588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.683588 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -112.383 Base-Backbone interact. energy: -1.451 local terms energy: -124.518680 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -382.239419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.239419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.239419 (E_RNA) where: Base-Base interactions energy: -258.537 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.002 local terms energy: -123.700476 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -37.888 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -373.394776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394776 (E_RNA) where: Base-Base interactions energy: -252.049 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.097 local terms energy: -121.248113 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -341.700867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.700867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.700867 (E_RNA) where: Base-Base interactions energy: -233.661 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.451 local terms energy: -107.588508 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -29.734 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -295.593124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.593124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.593124 (E_RNA) where: Base-Base interactions energy: -183.880 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.710 local terms energy: -111.003302 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -207.339946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.339946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.339946 (E_RNA) where: Base-Base interactions energy: -113.061 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.181 local terms energy: -94.097917 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -12.648 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -124.984771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.984771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.984771 (E_RNA) where: Base-Base interactions energy: -52.098 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.895 local terms energy: -71.991631 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -126.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.109295 (E_RNA) where: Base-Base interactions energy: -68.076 where: short stacking energy: -45.291 Base-Backbone interact. energy: -0.859 local terms energy: -57.174595 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -106.414178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.414178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414178 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.901 local terms energy: -60.790890 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -104.180454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180454 (E_RNA) where: Base-Base interactions energy: -41.031 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.431 local terms energy: -62.717599 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -402.507786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.507786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.507786 (E_RNA) where: Base-Base interactions energy: -280.058 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.374 local terms energy: -122.075561 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -379.429851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429851 (E_RNA) where: Base-Base interactions energy: -253.899 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.032 local terms energy: -125.499040 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -375.984155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.984155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.984155 (E_RNA) where: Base-Base interactions energy: -251.303 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.054 local terms energy: -124.627232 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -338.444521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.444521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444521 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.111 local terms energy: -114.450226 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -293.655429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.655429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.655429 (E_RNA) where: Base-Base interactions energy: -178.482 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.516 local terms energy: -114.657935 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -27.424 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -211.962905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.962905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.962905 (E_RNA) where: Base-Base interactions energy: -117.980 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.150 local terms energy: -93.833134 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -127.159973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.159973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.159973 (E_RNA) where: Base-Base interactions energy: -55.364 where: short stacking energy: -36.769 Base-Backbone interact. energy: 0.582 local terms energy: -72.377438 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -142.079772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.079772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.079772 (E_RNA) where: Base-Base interactions energy: -57.144 where: short stacking energy: -50.492 Base-Backbone interact. energy: 2.091 local terms energy: -87.026745 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -127.061479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.061479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.061479 (E_RNA) where: Base-Base interactions energy: -53.731 where: short stacking energy: -40.635 Base-Backbone interact. energy: 0.065 local terms energy: -73.395538 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -104.387430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.387430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.387430 (E_RNA) where: Base-Base interactions energy: -30.610 where: short stacking energy: -18.145 Base-Backbone interact. energy: 0.576 local terms energy: -74.353221 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: 5.400 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -392.727379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727379 (E_RNA) where: Base-Base interactions energy: -273.209 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.200 local terms energy: -119.317925 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.088 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -390.069498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.069498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.069498 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -125.661 Base-Backbone interact. energy: -0.531 local terms energy: -122.810627 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -36.818 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -378.348738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348738 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.275 local terms energy: -119.158840 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -334.959203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.959203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.959203 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -96.428 Base-Backbone interact. energy: -0.011 local terms energy: -117.810771 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -282.463911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463911 (E_RNA) where: Base-Base interactions energy: -184.229 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.738 local terms energy: -97.496546 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -22.086 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -218.781766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.781766 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -67.450 Base-Backbone interact. energy: 0.032 local terms energy: -86.110707 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -128.771299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.771299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.771299 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.150 local terms energy: -83.740520 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -6.272 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -143.392481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.392481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.392481 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -44.936 Base-Backbone interact. energy: -1.242 local terms energy: -75.531360 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -132.613802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.613802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.613802 (E_RNA) where: Base-Base interactions energy: -61.248 where: short stacking energy: -34.856 Base-Backbone interact. energy: -1.495 local terms energy: -69.870691 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -112.484533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.484533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.484533 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -20.365 Base-Backbone interact. energy: -0.022 local terms energy: -74.404281 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -395.478984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478984 (E_RNA) where: Base-Base interactions energy: -264.021 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.086 local terms energy: -131.372409 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -371.777633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.777633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.777633 (E_RNA) where: Base-Base interactions energy: -252.036 where: short stacking energy: -110.098 Base-Backbone interact. energy: -0.365 local terms energy: -119.376166 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -33.595 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -387.530569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.530569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.530569 (E_RNA) where: Base-Base interactions energy: -266.405 where: short stacking energy: -110.942 Base-Backbone interact. energy: 0.507 local terms energy: -121.632378 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -311.908702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.908702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.908702 (E_RNA) where: Base-Base interactions energy: -200.845 where: short stacking energy: -96.512 Base-Backbone interact. energy: 0.410 local terms energy: -111.473709 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -306.858445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.858445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.858445 (E_RNA) where: Base-Base interactions energy: -209.525 where: short stacking energy: -80.602 Base-Backbone interact. energy: 0.620 local terms energy: -97.953635 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -25.023 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -244.437935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.437935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.437935 (E_RNA) where: Base-Base interactions energy: -143.731 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.179 local terms energy: -100.528165 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -17.868 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -119.730510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.730510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.730510 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -26.968 Base-Backbone interact. energy: 0.010 local terms energy: -83.770976 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -20.375 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -141.866076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.866076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.866076 (E_RNA) where: Base-Base interactions energy: -59.415 where: short stacking energy: -47.509 Base-Backbone interact. energy: 1.045 local terms energy: -83.495657 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -7.224 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -122.254578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.254578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.254578 (E_RNA) where: Base-Base interactions energy: -57.062 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.426 local terms energy: -64.766991 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -3.276 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -101.881389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.881389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.881389 (E_RNA) where: Base-Base interactions energy: -41.488 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.814 local terms energy: -59.579645 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -394.969715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.969715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.969715 (E_RNA) where: Base-Base interactions energy: -267.164 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.416 local terms energy: -127.389725 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -380.210033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210033 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.009 local terms energy: -117.070758 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -388.884429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.884429 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -120.775 Base-Backbone interact. energy: 1.734 local terms energy: -117.554858 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -300.486790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.486790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.486790 (E_RNA) where: Base-Base interactions energy: -199.854 where: short stacking energy: -95.166 Base-Backbone interact. energy: -0.305 local terms energy: -100.327732 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -320.990701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.990701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.990701 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.377 local terms energy: -104.739498 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -30.317 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -213.831855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.831855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.831855 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.420 local terms energy: -91.099943 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -147.001164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.001164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.001164 (E_RNA) where: Base-Base interactions energy: -59.796 where: short stacking energy: -50.079 Base-Backbone interact. energy: -0.479 local terms energy: -86.726790 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -141.384222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.384222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.384222 (E_RNA) where: Base-Base interactions energy: -57.761 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.117 local terms energy: -83.506158 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -7.383 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -134.096994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.096994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.096994 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -44.619 Base-Backbone interact. energy: -0.150 local terms energy: -83.986405 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -110.864127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.864127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.864127 (E_RNA) where: Base-Base interactions energy: -44.144 where: short stacking energy: -32.540 Base-Backbone interact. energy: -0.099 local terms energy: -66.621721 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -400.351430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.351430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351430 (E_RNA) where: Base-Base interactions energy: -265.380 where: short stacking energy: -122.622 Base-Backbone interact. energy: -1.783 local terms energy: -133.187927 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -379.259437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.259437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259437 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.516 local terms energy: -114.635188 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.658 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -376.913945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913945 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.496 local terms energy: -124.738495 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -334.162651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.162651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.162651 (E_RNA) where: Base-Base interactions energy: -229.963 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.056 local terms energy: -104.143236 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -303.326475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.326475 (E_RNA) where: Base-Base interactions energy: -202.436 where: short stacking energy: -94.781 Base-Backbone interact. energy: -1.171 local terms energy: -99.719816 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -29.505 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -136.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.010404 (E_RNA) where: Base-Base interactions energy: -54.983 where: short stacking energy: -41.077 Base-Backbone interact. energy: -1.013 local terms energy: -80.014663 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -195.160542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.160542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.160542 (E_RNA) where: Base-Base interactions energy: -105.851 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.727 local terms energy: -88.583040 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -14.036 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -124.622246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.622246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.622246 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -33.548 Base-Backbone interact. energy: 0.700 local terms energy: -77.830856 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -118.608450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.608450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.608450 (E_RNA) where: Base-Base interactions energy: -47.888 where: short stacking energy: -42.113 Base-Backbone interact. energy: -0.152 local terms energy: -70.568826 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -5.793 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -103.142625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.142625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.142625 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -28.472 Base-Backbone interact. energy: -0.622 local terms energy: -66.162032 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: 2.617 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -398.001965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.001965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.001965 (E_RNA) where: Base-Base interactions energy: -273.527 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.586 local terms energy: -123.889551 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -385.656183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.656183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.656183 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.638 local terms energy: -124.852811 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -382.897074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.897074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.897074 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.309 local terms energy: -123.448330 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -35.931 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -326.208300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.208300 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.010 local terms energy: -104.077025 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -17.152 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -266.472331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.472331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.472331 (E_RNA) where: Base-Base interactions energy: -171.408 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.034 local terms energy: -95.030229 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -15.721 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: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -147.820951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.820951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.820951 (E_RNA) where: Base-Base interactions energy: -62.623 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.048 local terms energy: -85.150668 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -198.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.127925 (E_RNA) where: Base-Base interactions energy: -112.003 where: short stacking energy: -59.636 Base-Backbone interact. energy: 0.963 local terms energy: -87.087804 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -124.462125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.462125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.462125 (E_RNA) where: Base-Base interactions energy: -50.834 where: short stacking energy: -44.372 Base-Backbone interact. energy: 1.059 local terms energy: -74.687363 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -117.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.044514 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.101 local terms energy: -78.902361 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -102.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.590634 (E_RNA) where: Base-Base interactions energy: -38.957 where: short stacking energy: -24.079 Base-Backbone interact. energy: -0.218 local terms energy: -63.415924 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -391.925806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.925806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.925806 (E_RNA) where: Base-Base interactions energy: -264.687 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.282 local terms energy: -126.957454 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -389.983467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.983467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.983467 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.231 local terms energy: -128.698194 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -367.088939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.088939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088939 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.113 local terms energy: -114.992592 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -328.793010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.793010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.793010 (E_RNA) where: Base-Base interactions energy: -220.507 where: short stacking energy: -93.860 Base-Backbone interact. energy: -0.975 local terms energy: -107.311620 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -286.717196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.717196 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -86.905 Base-Backbone interact. energy: -0.087 local terms energy: -102.432746 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.917 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -213.106971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.106971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.106971 (E_RNA) where: Base-Base interactions energy: -124.598 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.297 local terms energy: -88.211719 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -14.440 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -162.004722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.004722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.004722 (E_RNA) where: Base-Base interactions energy: -88.244 where: short stacking energy: -50.248 Base-Backbone interact. energy: 2.039 local terms energy: -75.798987 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -112.425657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.425657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.425657 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.188 local terms energy: -66.559246 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -111.737751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.737751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.737751 (E_RNA) where: Base-Base interactions energy: -38.965 where: short stacking energy: -39.365 Base-Backbone interact. energy: -0.336 local terms energy: -72.437348 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -105.093451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.093451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.093451 (E_RNA) where: Base-Base interactions energy: -37.627 where: short stacking energy: -32.505 Base-Backbone interact. energy: 1.154 local terms energy: -68.620217 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -388.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699353 (E_RNA) where: Base-Base interactions energy: -268.134 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.290 local terms energy: -120.275019 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -18.435 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -383.623086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.623086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.623086 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.252 local terms energy: -125.817557 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -377.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.380851 (E_RNA) where: Base-Base interactions energy: -258.879 where: short stacking energy: -114.555 Base-Backbone interact. energy: -2.611 local terms energy: -115.890818 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.744 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -348.994021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994021 (E_RNA) where: Base-Base interactions energy: -234.539 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.007 local terms energy: -114.448297 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -295.004210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.004210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.004210 (E_RNA) where: Base-Base interactions energy: -191.210 where: short stacking energy: -85.760 Base-Backbone interact. energy: 0.019 local terms energy: -103.813075 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -16.229 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -226.010166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.010166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.010166 (E_RNA) where: Base-Base interactions energy: -136.681 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.143 local terms energy: -89.186399 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -138.535925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.535925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.535925 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.242 local terms energy: -76.373357 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -114.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.581026 (E_RNA) where: Base-Base interactions energy: -46.011 where: short stacking energy: -34.055 Base-Backbone interact. energy: 0.204 local terms energy: -68.773931 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -9.525 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -131.037778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.037778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037778 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -42.055 Base-Backbone interact. energy: 0.730 local terms energy: -88.111701 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -120.466711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.466711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.466711 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -44.072 Base-Backbone interact. energy: 0.357 local terms energy: -55.630893 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -5.442 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -388.936389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936389 (E_RNA) where: Base-Base interactions energy: -270.479 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.218 local terms energy: -118.239572 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.186 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -366.509221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.509221 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -105.690 Base-Backbone interact. energy: -0.010 local terms energy: -120.271413 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.415 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -363.263570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.263570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.263570 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.579 local terms energy: -114.536509 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -30.168 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -341.106967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106967 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -95.538 Base-Backbone interact. energy: -0.620 local terms energy: -115.419829 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -289.770995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.770995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.770995 (E_RNA) where: Base-Base interactions energy: -184.821 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.123 local terms energy: -104.827247 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -205.203291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.203291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.203291 (E_RNA) where: Base-Base interactions energy: -109.022 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.010 local terms energy: -96.170983 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -14.285 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -131.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.672466 (E_RNA) where: Base-Base interactions energy: -55.840 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.051 local terms energy: -75.781711 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -10.193 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -125.899394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.899394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.899394 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.575 local terms energy: -74.977067 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -131.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.475135 (E_RNA) where: Base-Base interactions energy: -58.193 where: short stacking energy: -46.685 Base-Backbone interact. energy: -0.193 local terms energy: -73.088663 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -131.913423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.913423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.913423 (E_RNA) where: Base-Base interactions energy: -53.425 where: short stacking energy: -42.079 Base-Backbone interact. energy: -1.009 local terms energy: -77.479416 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -384.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.561388 (E_RNA) where: Base-Base interactions energy: -258.866 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.439 local terms energy: -125.257210 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -382.279530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.279530 (E_RNA) where: Base-Base interactions energy: -261.859 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.010 local terms energy: -120.409831 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -17.305 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -386.865744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.865744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.865744 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.001 local terms energy: -127.588608 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -39.203 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: 46 Temperature: 1.050000 Total energy: -335.738377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.738377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.738377 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.017 local terms energy: -104.163391 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -299.433884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.433884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.433884 (E_RNA) where: Base-Base interactions energy: -195.661 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.012 local terms energy: -103.761110 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -28.473 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: 46 Temperature: 1.150000 Total energy: -191.766787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.766787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.766787 (E_RNA) where: Base-Base interactions energy: -109.972 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.810 local terms energy: -80.985572 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -120.962289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.962289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.962289 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.240 local terms energy: -75.512338 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -124.396185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.396185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.396185 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -37.856 Base-Backbone interact. energy: 0.008 local terms energy: -78.542116 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -127.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.278438 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.194 local terms energy: -64.484080 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -110.508934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.508934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.508934 (E_RNA) where: Base-Base interactions energy: -38.056 where: short stacking energy: -28.892 Base-Backbone interact. energy: 0.364 local terms energy: -72.817037 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -388.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.089939 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.004 local terms energy: -127.438360 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -387.393802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.393802 (E_RNA) where: Base-Base interactions energy: -261.493 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.003 local terms energy: -125.898016 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -40.073 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -380.193735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.193735 (E_RNA) where: Base-Base interactions energy: -256.612 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.001 local terms energy: -123.580132 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.345 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -327.289182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.289182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.289182 (E_RNA) where: Base-Base interactions energy: -217.637 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.951 local terms energy: -108.701288 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -273.682886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.682886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.682886 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.161 local terms energy: -100.836654 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -178.161431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.161431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.161431 (E_RNA) where: Base-Base interactions energy: -97.269 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.283 local terms energy: -80.609017 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -123.981706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.981706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.981706 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -39.909 Base-Backbone interact. energy: 0.210 local terms energy: -71.502017 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -125.694211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.694211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.694211 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.989 local terms energy: -79.865748 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -122.316620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.316620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.316620 (E_RNA) where: Base-Base interactions energy: -47.406 where: short stacking energy: -47.406 Base-Backbone interact. energy: -0.413 local terms energy: -74.496779 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -12.252 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -118.371310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.371310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.371310 (E_RNA) where: Base-Base interactions energy: -45.547 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.360 local terms energy: -72.464387 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -391.211836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.211836 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -119.927 Base-Backbone interact. energy: 0.020 local terms energy: -132.392153 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -370.421492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.421492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.421492 (E_RNA) where: Base-Base interactions energy: -253.272 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.414 local terms energy: -116.735889 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -379.354982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.354982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.354982 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -115.587 Base-Backbone interact. energy: 0.371 local terms energy: -120.550638 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -327.341873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.341873 (E_RNA) where: Base-Base interactions energy: -218.135 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.211 local terms energy: -108.996520 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -279.344059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.344059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.344059 (E_RNA) where: Base-Base interactions energy: -176.001 where: short stacking energy: -88.997 Base-Backbone interact. energy: -0.462 local terms energy: -102.880877 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -207.252072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.252072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.252072 (E_RNA) where: Base-Base interactions energy: -114.022 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.222 local terms energy: -93.008300 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -19.588 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -143.457901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.457901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.457901 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.757 local terms energy: -76.094820 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -4.882 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -118.087388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.087388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.087388 (E_RNA) where: Base-Base interactions energy: -43.355 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.583 local terms energy: -74.149533 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -18.090 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: 48 Temperature: 1.300000 Total energy: -112.473626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.473626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.473626 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -34.367 Base-Backbone interact. energy: -0.220 local terms energy: -72.100379 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -4.699 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -109.115010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.115010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.115010 (E_RNA) where: Base-Base interactions energy: -48.601 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.052 local terms energy: -60.462082 where: bonds (distance) C4'-P energy: -4.099 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -397.872387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872387 (E_RNA) where: Base-Base interactions energy: -273.659 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.026 local terms energy: -124.186587 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -372.368326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.368326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368326 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.244 local terms energy: -120.434246 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -382.793253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.793253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.793253 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.001 local terms energy: -120.201521 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.956 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -320.587008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.587008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.587008 (E_RNA) where: Base-Base interactions energy: -212.927 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.231 local terms energy: -107.428783 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -27.715 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -279.781789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.781789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.781789 (E_RNA) where: Base-Base interactions energy: -178.986 where: short stacking energy: -86.569 Base-Backbone interact. energy: -0.013 local terms energy: -100.782288 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -20.628 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -208.723292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.723292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.723292 (E_RNA) where: Base-Base interactions energy: -131.299 where: short stacking energy: -80.484 Base-Backbone interact. energy: 0.101 local terms energy: -77.525625 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -127.238322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.238322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.238322 (E_RNA) where: Base-Base interactions energy: -54.805 where: short stacking energy: -49.834 Base-Backbone interact. energy: -0.963 local terms energy: -71.469626 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -123.878048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.878048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.878048 (E_RNA) where: Base-Base interactions energy: -50.500 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.136 local terms energy: -73.242017 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -117.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.116540 (E_RNA) where: Base-Base interactions energy: -48.292 where: short stacking energy: -38.834 Base-Backbone interact. energy: 0.192 local terms energy: -69.016454 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -113.098666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.098666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.098666 (E_RNA) where: Base-Base interactions energy: -43.857 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.143 local terms energy: -69.098240 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -398.114305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.114305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.114305 (E_RNA) where: Base-Base interactions energy: -270.770 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.307 local terms energy: -127.037585 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -384.412230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.412230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412230 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.003 local terms energy: -124.739456 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -376.843100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.843100 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -114.986 Base-Backbone interact. energy: 0.492 local terms energy: -122.797164 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.911 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -330.075528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.075528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.075528 (E_RNA) where: Base-Base interactions energy: -227.232 where: short stacking energy: -92.440 Base-Backbone interact. energy: 0.077 local terms energy: -102.920531 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -24.366 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -267.636667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636667 (E_RNA) where: Base-Base interactions energy: -156.813 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.816 local terms energy: -110.008219 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -210.259541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.259541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.259541 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.351 local terms energy: -84.125696 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -14.783 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: 50 Temperature: 1.200000 Total energy: -141.189963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.189963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.189963 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.272 local terms energy: -84.127122 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -132.494771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.494771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.494771 (E_RNA) where: Base-Base interactions energy: -58.876 where: short stacking energy: -38.746 Base-Backbone interact. energy: 0.633 local terms energy: -74.251842 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -108.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.551784 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -26.259 Base-Backbone interact. energy: 2.113 local terms energy: -75.123640 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: 0.796 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: 50 Temperature: 1.350000 Total energy: -112.210101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.210101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.210101 (E_RNA) where: Base-Base interactions energy: -44.821 where: short stacking energy: -36.352 Base-Backbone interact. energy: 0.653 local terms energy: -68.041901 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -385.216548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.216548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.216548 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.538 local terms energy: -128.540121 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -383.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.370825 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.010 local terms energy: -123.133269 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -370.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.802794 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.188 local terms energy: -118.944606 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -330.405971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.405971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.405971 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.603 local terms energy: -102.505842 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -28.644 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -253.969934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.969934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.969934 (E_RNA) where: Base-Base interactions energy: -142.537 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.020 local terms energy: -111.413096 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -24.708 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -200.149040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.149040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.149040 (E_RNA) where: Base-Base interactions energy: -101.755 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.089 local terms energy: -98.305402 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -12.908 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -124.404409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.404409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.404409 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.382 local terms energy: -71.989733 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -125.683535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.683535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.683535 (E_RNA) where: Base-Base interactions energy: -49.140 where: short stacking energy: -44.599 Base-Backbone interact. energy: -0.405 local terms energy: -76.137911 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -115.810196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.810196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.810196 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -41.795 Base-Backbone interact. energy: 0.291 local terms energy: -73.216960 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -133.210992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.210992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.210992 (E_RNA) where: Base-Base interactions energy: -58.695 where: short stacking energy: -45.968 Base-Backbone interact. energy: -1.065 local terms energy: -73.450606 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -3.394 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -396.461098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.461098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.461098 (E_RNA) where: Base-Base interactions energy: -269.589 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.008 local terms energy: -126.863569 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.656 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -382.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.455701 (E_RNA) where: Base-Base interactions energy: -259.734 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.386 local terms energy: -122.336249 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.192 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -375.518278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.518278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.518278 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.017 local terms energy: -126.816117 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -339.101372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.101372 (E_RNA) where: Base-Base interactions energy: -230.252 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.177 local terms energy: -108.673069 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -198.092646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.092646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.092646 (E_RNA) where: Base-Base interactions energy: -117.663 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.113 local terms energy: -80.316659 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -10.913 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -265.290490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.290490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.290490 (E_RNA) where: Base-Base interactions energy: -176.482 where: short stacking energy: -81.077 Base-Backbone interact. energy: 0.086 local terms energy: -88.894439 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -23.371 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -117.653083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.653083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.653083 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -39.570 Base-Backbone interact. energy: -0.123 local terms energy: -77.960831 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.459 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: 52 Temperature: 1.250000 Total energy: -129.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.319773 (E_RNA) where: Base-Base interactions energy: -52.718 where: short stacking energy: -35.811 Base-Backbone interact. energy: -1.806 local terms energy: -74.795891 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -13.380 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -112.807572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.807572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.807572 (E_RNA) where: Base-Base interactions energy: -42.183 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.148 local terms energy: -70.476802 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -102.486811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.486811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486811 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -33.143 Base-Backbone interact. energy: -0.489 local terms energy: -69.855283 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -391.620653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620653 (E_RNA) where: Base-Base interactions energy: -274.287 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.026 local terms energy: -117.307567 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -381.166167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.166167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.166167 (E_RNA) where: Base-Base interactions energy: -259.324 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.327 local terms energy: -121.515403 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -31.914 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -377.786677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.786677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.786677 (E_RNA) where: Base-Base interactions energy: -261.748 where: short stacking energy: -122.168 Base-Backbone interact. energy: 0.000 local terms energy: -116.038461 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -324.321321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.321321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.321321 (E_RNA) where: Base-Base interactions energy: -212.085 where: short stacking energy: -89.218 Base-Backbone interact. energy: 0.386 local terms energy: -112.621688 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -223.200158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.200158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.200158 (E_RNA) where: Base-Base interactions energy: -129.250 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.253 local terms energy: -93.696425 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -254.017683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.017683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.017683 (E_RNA) where: Base-Base interactions energy: -153.863 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.813 local terms energy: -99.341781 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -121.358991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358991 (E_RNA) where: Base-Base interactions energy: -47.099 where: short stacking energy: -44.202 Base-Backbone interact. energy: -0.186 local terms energy: -74.073892 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -6.661 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -136.331162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.331162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.331162 (E_RNA) where: Base-Base interactions energy: -70.413 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.975 local terms energy: -64.943210 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: 5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -110.782873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.782873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.782873 (E_RNA) where: Base-Base interactions energy: -33.665 where: short stacking energy: -33.567 Base-Backbone interact. energy: 0.614 local terms energy: -77.732011 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -113.147509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.147509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.147509 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -35.437 Base-Backbone interact. energy: -0.717 local terms energy: -69.190915 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -387.058145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.058145 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.455 local terms energy: -124.144128 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -382.249145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.249145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.249145 (E_RNA) where: Base-Base interactions energy: -267.819 where: short stacking energy: -119.205 Base-Backbone interact. energy: 0.663 local terms energy: -115.093201 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -37.584 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -348.982093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982093 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.225 local terms energy: -113.906228 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -354.496861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496861 (E_RNA) where: Base-Base interactions energy: -247.845 where: short stacking energy: -106.671 Base-Backbone interact. energy: 0.244 local terms energy: -106.896170 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.227 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: 54 Temperature: 1.100000 Total energy: -279.259573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.259573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.259573 (E_RNA) where: Base-Base interactions energy: -169.843 where: short stacking energy: -77.740 Base-Backbone interact. energy: 0.247 local terms energy: -109.663783 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -201.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334765 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.068 local terms energy: -84.755334 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -141.348034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.348034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.348034 (E_RNA) where: Base-Base interactions energy: -55.696 where: short stacking energy: -50.269 Base-Backbone interact. energy: -0.913 local terms energy: -84.739944 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -124.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.780769 (E_RNA) where: Base-Base interactions energy: -46.928 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.280 local terms energy: -77.572880 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -119.663486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.663486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.663486 (E_RNA) where: Base-Base interactions energy: -46.428 where: short stacking energy: -27.099 Base-Backbone interact. energy: 0.877 local terms energy: -74.112664 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: 3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -112.671410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.671410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.671410 (E_RNA) where: Base-Base interactions energy: -44.656 where: short stacking energy: -36.294 Base-Backbone interact. energy: 1.461 local terms energy: -69.477281 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.112 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -391.029708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.029708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.029708 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.608 local terms energy: -128.404871 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -36.019 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -389.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.919380 (E_RNA) where: Base-Base interactions energy: -266.427 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.002 local terms energy: -123.491174 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -335.220948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.220948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.220948 (E_RNA) where: Base-Base interactions energy: -224.521 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.685 local terms energy: -110.014913 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -11.319 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -376.425838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.425838 (E_RNA) where: Base-Base interactions energy: -260.507 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.005 local terms energy: -115.913725 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -286.044870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.044870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.044870 (E_RNA) where: Base-Base interactions energy: -177.685 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.002 local terms energy: -108.357658 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -18.403 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -232.764777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.764777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.764777 (E_RNA) where: Base-Base interactions energy: -136.942 where: short stacking energy: -84.303 Base-Backbone interact. energy: -0.059 local terms energy: -95.764010 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -27.186 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -129.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.436891 (E_RNA) where: Base-Base interactions energy: -56.298 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.353 local terms energy: -72.785538 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -133.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.208171 (E_RNA) where: Base-Base interactions energy: -65.416 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.916 local terms energy: -66.876045 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -110.200083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.200083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.200083 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -40.889 Base-Backbone interact. energy: 0.737 local terms energy: -60.566870 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: 0.369 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -99.032664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.032664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.032664 (E_RNA) where: Base-Base interactions energy: -35.363 where: short stacking energy: -19.869 Base-Backbone interact. energy: 1.955 local terms energy: -65.624015 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: 0.962 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -393.025252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.025252 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.682 local terms energy: -121.288248 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.002 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -383.597959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.597959 (E_RNA) where: Base-Base interactions energy: -263.172 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.904 local terms energy: -119.521689 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -13.483 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -383.018741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.018741 (E_RNA) where: Base-Base interactions energy: -261.673 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.164 local terms energy: -121.181231 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -321.692239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.692239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.692239 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -84.833 Base-Backbone interact. energy: -0.676 local terms energy: -109.442623 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -22.271 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -279.240211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.240211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.240211 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -81.903 Base-Backbone interact. energy: 0.332 local terms energy: -94.663922 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -17.006 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -227.305503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305503 (E_RNA) where: Base-Base interactions energy: -119.177 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.083 local terms energy: -108.045651 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -19.790 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -141.745878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.745878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.745878 (E_RNA) where: Base-Base interactions energy: -69.570 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.691 local terms energy: -71.484160 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -135.698856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.698856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.698856 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -46.631 Base-Backbone interact. energy: 0.166 local terms energy: -71.215409 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: 2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -106.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.537750 (E_RNA) where: Base-Base interactions energy: -32.241 where: short stacking energy: -30.267 Base-Backbone interact. energy: -0.183 local terms energy: -74.113915 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: 0.473 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -125.693720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693720 (E_RNA) where: Base-Base interactions energy: -57.017 where: short stacking energy: -24.762 Base-Backbone interact. energy: -0.613 local terms energy: -68.063842 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -391.096231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.096231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096231 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.017 local terms energy: -127.346525 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -388.611386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.611386 (E_RNA) where: Base-Base interactions energy: -261.932 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.051 local terms energy: -126.628309 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -374.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.873797 (E_RNA) where: Base-Base interactions energy: -257.199 where: short stacking energy: -111.902 Base-Backbone interact. energy: 0.123 local terms energy: -117.798047 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -270.865341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.865341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865341 (E_RNA) where: Base-Base interactions energy: -163.083 where: short stacking energy: -78.815 Base-Backbone interact. energy: -0.535 local terms energy: -107.247374 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -14.652 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -312.629653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.629653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.629653 (E_RNA) where: Base-Base interactions energy: -207.906 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.692 local terms energy: -104.031806 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.079 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -243.520155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.520155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.520155 (E_RNA) where: Base-Base interactions energy: -162.109 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.025 local terms energy: -81.386490 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -9.903 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -142.861355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.861355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.861355 (E_RNA) where: Base-Base interactions energy: -68.278 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.149 local terms energy: -74.433996 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -121.451052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.451052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.451052 (E_RNA) where: Base-Base interactions energy: -41.325 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.357 local terms energy: -79.769262 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -154.288427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.288427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.288427 (E_RNA) where: Base-Base interactions energy: -78.063 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.450 local terms energy: -75.774644 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -8.322 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -115.962832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.962832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.962832 (E_RNA) where: Base-Base interactions energy: -49.483 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.650 local terms energy: -65.830140 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -397.243128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.243128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.243128 (E_RNA) where: Base-Base interactions energy: -274.497 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.001 local terms energy: -122.745139 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -386.169618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.169618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.169618 (E_RNA) where: Base-Base interactions energy: -263.889 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.563 local terms energy: -121.717809 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -377.193453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.193453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.193453 (E_RNA) where: Base-Base interactions energy: -261.400 where: short stacking energy: -122.311 Base-Backbone interact. energy: 0.885 local terms energy: -116.678936 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.097 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -280.145738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.145738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.145738 (E_RNA) where: Base-Base interactions energy: -180.701 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.620 local terms energy: -98.824856 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -19.702 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -327.909055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.909055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.909055 (E_RNA) where: Base-Base interactions energy: -208.473 where: short stacking energy: -90.898 Base-Backbone interact. energy: -0.081 local terms energy: -119.355134 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.202 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -246.940953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.940953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940953 (E_RNA) where: Base-Base interactions energy: -158.770 where: short stacking energy: -62.575 Base-Backbone interact. energy: 0.758 local terms energy: -88.929040 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -136.658928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.658928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.658928 (E_RNA) where: Base-Base interactions energy: -66.971 where: short stacking energy: -38.888 Base-Backbone interact. energy: -0.628 local terms energy: -69.059666 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 4.375 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -128.314483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.314483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.314483 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.174 local terms energy: -85.002840 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -8.386 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -122.513266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.513266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.513266 (E_RNA) where: Base-Base interactions energy: -49.692 where: short stacking energy: -38.831 Base-Backbone interact. energy: 2.216 local terms energy: -75.036679 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -105.407522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.407522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407522 (E_RNA) where: Base-Base interactions energy: -39.137 where: short stacking energy: -34.658 Base-Backbone interact. energy: 0.013 local terms energy: -66.283985 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -15.175 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -402.985451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.985451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.985451 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.662 local terms energy: -136.144002 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -380.077156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.077156 (E_RNA) where: Base-Base interactions energy: -252.025 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.006 local terms energy: -128.046330 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -374.732231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732231 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.194 local terms energy: -124.511166 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -333.060827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.060827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.060827 (E_RNA) where: Base-Base interactions energy: -223.735 where: short stacking energy: -92.969 Base-Backbone interact. energy: -0.099 local terms energy: -109.226207 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -311.463284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.463284 (E_RNA) where: Base-Base interactions energy: -201.190 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.132 local terms energy: -110.141100 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -259.063677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.063677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.063677 (E_RNA) where: Base-Base interactions energy: -160.708 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.013 local terms energy: -98.342902 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -19.184 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -148.287641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.287641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.287641 (E_RNA) where: Base-Base interactions energy: -65.820 where: short stacking energy: -52.340 Base-Backbone interact. energy: 1.956 local terms energy: -84.422975 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -110.590734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.590734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.590734 (E_RNA) where: Base-Base interactions energy: -34.421 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.217 local terms energy: -75.953249 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -110.275120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.275120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.275120 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -33.701 Base-Backbone interact. energy: 0.232 local terms energy: -76.907770 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -0.821 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: 59 Temperature: 1.350000 Total energy: -110.212300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.212300 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -35.013 Base-Backbone interact. energy: -0.552 local terms energy: -70.519409 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: 0.738 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -392.421719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.421719 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.385 local terms energy: -128.525984 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -384.481289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481289 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.032 local terms energy: -122.742606 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -373.320185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320185 (E_RNA) where: Base-Base interactions energy: -251.633 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.383 local terms energy: -121.303933 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -338.713866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.713866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.713866 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.044 local terms energy: -120.060973 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -298.784186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.784186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.784186 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -91.175 Base-Backbone interact. energy: -1.046 local terms energy: -105.445032 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -259.333658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.333658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.333658 (E_RNA) where: Base-Base interactions energy: -162.748 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.408 local terms energy: -96.177608 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -185.034367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.034367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.034367 (E_RNA) where: Base-Base interactions energy: -110.922 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.233 local terms energy: -73.879037 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -121.156066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.156066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.156066 (E_RNA) where: Base-Base interactions energy: -57.379 where: short stacking energy: -54.578 Base-Backbone interact. energy: 0.678 local terms energy: -64.454996 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -7.569 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -113.198198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.198198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.198198 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -36.748 Base-Backbone interact. energy: -0.341 local terms energy: -72.400067 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -103.661575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.661575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.661575 (E_RNA) where: Base-Base interactions energy: -37.244 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.855 local terms energy: -65.563105 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -389.208485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.208485 (E_RNA) where: Base-Base interactions energy: -266.411 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.191 local terms energy: -122.606639 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -390.192302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.192302 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.227 local terms energy: -129.645711 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -382.637199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.637199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.637199 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.779 local terms energy: -116.265865 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -318.121708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.121708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.121708 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.004 local terms energy: -116.680314 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -310.868511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.868511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.868511 (E_RNA) where: Base-Base interactions energy: -197.516 where: short stacking energy: -78.108 Base-Backbone interact. energy: -2.517 local terms energy: -110.835698 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -255.755031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.755031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.755031 (E_RNA) where: Base-Base interactions energy: -176.431 where: short stacking energy: -68.174 Base-Backbone interact. energy: -1.097 local terms energy: -78.227311 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -193.958526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958526 (E_RNA) where: Base-Base interactions energy: -108.969 where: short stacking energy: -54.190 Base-Backbone interact. energy: -0.144 local terms energy: -84.845532 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -162.690077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690077 (E_RNA) where: Base-Base interactions energy: -92.229 where: short stacking energy: -39.796 Base-Backbone interact. energy: 0.475 local terms energy: -70.935389 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -118.283803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.283803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.283803 (E_RNA) where: Base-Base interactions energy: -36.669 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.443 local terms energy: -81.171830 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -2.687 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: 61 Temperature: 1.350000 Total energy: -106.386186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.386186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386186 (E_RNA) where: Base-Base interactions energy: -33.985 where: short stacking energy: -25.007 Base-Backbone interact. energy: -1.034 local terms energy: -71.367507 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -18.627 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -396.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.512977 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.006 local terms energy: -129.433971 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.987 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -394.369486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.369486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369486 (E_RNA) where: Base-Base interactions energy: -266.638 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.341 local terms energy: -127.390581 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -389.682801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682801 (E_RNA) where: Base-Base interactions energy: -270.265 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.914 local terms energy: -118.503720 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.832 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -294.437449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.437449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.437449 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.057 local terms energy: -101.417735 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -302.863319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.863319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.863319 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -83.064 Base-Backbone interact. energy: 2.020 local terms energy: -109.408878 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -12.951 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -279.753133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.753133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.753133 (E_RNA) where: Base-Base interactions energy: -189.182 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.607 local terms energy: -89.963908 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -200.153949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.153949 (E_RNA) where: Base-Base interactions energy: -113.283 where: short stacking energy: -52.909 Base-Backbone interact. energy: -1.677 local terms energy: -85.193845 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -117.088180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.088180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.088180 (E_RNA) where: Base-Base interactions energy: -59.421 where: short stacking energy: -44.184 Base-Backbone interact. energy: -0.315 local terms energy: -57.352452 where: bonds (distance) C4'-P energy: -3.045 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -2.718 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -128.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.107481 (E_RNA) where: Base-Base interactions energy: -63.072 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.205 local terms energy: -64.829721 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -111.198185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.198185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.198185 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -23.465 Base-Backbone interact. energy: -0.530 local terms energy: -75.221384 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -4.166 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -402.091959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.091959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.091959 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.296 local terms energy: -129.397762 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -389.786131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.786131 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.042 local terms energy: -120.124251 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -381.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.553524 (E_RNA) where: Base-Base interactions energy: -255.977 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.210 local terms energy: -125.366541 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -15.316 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -313.058288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.058288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.058288 (E_RNA) where: Base-Base interactions energy: -213.758 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.216 local terms energy: -99.084626 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -274.160205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.160205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.160205 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -78.385 Base-Backbone interact. energy: -1.065 local terms energy: -98.332186 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -277.664048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.664048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.664048 (E_RNA) where: Base-Base interactions energy: -174.139 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.650 local terms energy: -102.874522 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -188.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306649 (E_RNA) where: Base-Base interactions energy: -101.689 where: short stacking energy: -45.476 Base-Backbone interact. energy: 1.055 local terms energy: -87.672391 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -119.326188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.326188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.326188 (E_RNA) where: Base-Base interactions energy: -43.229 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.508 local terms energy: -75.589521 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -118.012504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.012504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.012504 (E_RNA) where: Base-Base interactions energy: -48.264 where: short stacking energy: -36.268 Base-Backbone interact. energy: 0.333 local terms energy: -70.081205 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -4.657 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: 63 Temperature: 1.350000 Total energy: -113.732544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.732544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.732544 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.159 local terms energy: -70.341245 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -396.387004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.387004 (E_RNA) where: Base-Base interactions energy: -272.364 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.295 local terms energy: -123.727574 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -381.684737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.684737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.684737 (E_RNA) where: Base-Base interactions energy: -263.058 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.763 local terms energy: -117.864581 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.798 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -373.850724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850724 (E_RNA) where: Base-Base interactions energy: -256.497 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.004 local terms energy: -117.350292 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -324.234610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.234610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.234610 (E_RNA) where: Base-Base interactions energy: -221.527 where: short stacking energy: -95.077 Base-Backbone interact. energy: -1.070 local terms energy: -101.637994 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -283.414072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.414072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.414072 (E_RNA) where: Base-Base interactions energy: -189.774 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.480 local terms energy: -93.160008 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -279.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.837955 (E_RNA) where: Base-Base interactions energy: -183.159 where: short stacking energy: -89.479 Base-Backbone interact. energy: -0.191 local terms energy: -96.488825 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -191.899123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.899123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.899123 (E_RNA) where: Base-Base interactions energy: -106.714 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.860 local terms energy: -84.325889 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -122.459431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.459431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.459431 (E_RNA) where: Base-Base interactions energy: -56.164 where: short stacking energy: -51.201 Base-Backbone interact. energy: 1.287 local terms energy: -67.581618 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -9.564 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -115.366694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.366694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.366694 (E_RNA) where: Base-Base interactions energy: -44.246 where: short stacking energy: -38.931 Base-Backbone interact. energy: 0.632 local terms energy: -71.752522 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -101.647228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647228 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -34.894 Base-Backbone interact. energy: 1.391 local terms energy: -68.143711 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -385.289249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.289249 (E_RNA) where: Base-Base interactions energy: -268.907 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.245 local terms energy: -116.136763 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.128 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -381.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497462 (E_RNA) where: Base-Base interactions energy: -261.381 where: short stacking energy: -117.359 Base-Backbone interact. energy: 1.554 local terms energy: -121.670119 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -20.328 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -369.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826101 (E_RNA) where: Base-Base interactions energy: -246.913 where: short stacking energy: -105.693 Base-Backbone interact. energy: -0.666 local terms energy: -122.246807 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -299.896488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.896488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.896488 (E_RNA) where: Base-Base interactions energy: -199.832 where: short stacking energy: -82.322 Base-Backbone interact. energy: 0.143 local terms energy: -100.206638 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -323.309321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.309321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.309321 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -84.718 Base-Backbone interact. energy: -0.173 local terms energy: -108.074258 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -261.358161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.358161 (E_RNA) where: Base-Base interactions energy: -166.591 where: short stacking energy: -77.688 Base-Backbone interact. energy: -0.148 local terms energy: -94.619301 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -14.442 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -225.039148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.039148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.039148 (E_RNA) where: Base-Base interactions energy: -142.272 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.670 local terms energy: -82.097343 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -13.363 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -114.780711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.780711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.780711 (E_RNA) where: Base-Base interactions energy: -42.241 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.187 local terms energy: -72.352998 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -105.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243149 (E_RNA) where: Base-Base interactions energy: -36.035 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.360 local terms energy: -68.847888 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -99.828726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.828726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.828726 (E_RNA) where: Base-Base interactions energy: -23.810 where: short stacking energy: -23.810 Base-Backbone interact. energy: -0.045 local terms energy: -75.973920 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -15.519 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -396.816039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816039 (E_RNA) where: Base-Base interactions energy: -265.172 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.040 local terms energy: -131.603118 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -391.086680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.086680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086680 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -122.550 Base-Backbone interact. energy: -0.051 local terms energy: -127.484427 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -377.870410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870410 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.021 local terms energy: -118.976730 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -285.653872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.653872 (E_RNA) where: Base-Base interactions energy: -191.641 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.105 local terms energy: -93.907203 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -319.488510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.488510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.488510 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.307 local terms energy: -99.331787 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -271.689588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.689588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.689588 (E_RNA) where: Base-Base interactions energy: -165.875 where: short stacking energy: -80.628 Base-Backbone interact. energy: 0.065 local terms energy: -105.879506 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -22.100 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -224.718605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.718605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.718605 (E_RNA) where: Base-Base interactions energy: -137.352 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.045 local terms energy: -87.321207 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -122.207369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.207369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.207369 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -36.352 Base-Backbone interact. energy: 0.040 local terms energy: -72.487601 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -3.862 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: 66 Temperature: 1.300000 Total energy: -109.587874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.587874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.587874 (E_RNA) where: Base-Base interactions energy: -47.268 where: short stacking energy: -37.314 Base-Backbone interact. energy: 1.083 local terms energy: -63.402899 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 1.006 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -102.975467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.975467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.975467 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.218 local terms energy: -67.438347 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -391.403761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.403761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403761 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.477 local terms energy: -127.467002 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -379.840700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.840700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.840700 (E_RNA) where: Base-Base interactions energy: -262.783 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.795 local terms energy: -116.262716 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -33.164 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -381.251188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251188 (E_RNA) where: Base-Base interactions energy: -259.547 where: short stacking energy: -112.853 Base-Backbone interact. energy: -1.255 local terms energy: -120.449398 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -342.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.042135 (E_RNA) where: Base-Base interactions energy: -225.864 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.104 local terms energy: -116.074220 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -283.543860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.543860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.543860 (E_RNA) where: Base-Base interactions energy: -186.514 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.484 local terms energy: -96.545602 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -222.489235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.489235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.489235 (E_RNA) where: Base-Base interactions energy: -131.905 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.186 local terms energy: -90.398274 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -15.512 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: 67 Temperature: 1.200000 Total energy: -249.215801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215801 (E_RNA) where: Base-Base interactions energy: -159.963 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.480 local terms energy: -88.772945 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -18.235 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: 67 Temperature: 1.250000 Total energy: -118.820972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.820972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.820972 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -45.891 Base-Backbone interact. energy: -0.326 local terms energy: -68.667801 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -115.387842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.387842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.387842 (E_RNA) where: Base-Base interactions energy: -48.419 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.721 local terms energy: -66.247850 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -105.363052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363052 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.591 local terms energy: -67.780480 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.395 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -383.529004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.529004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.529004 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.033 local terms energy: -117.162543 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -387.871254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.871254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.871254 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.984 local terms energy: -121.211188 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -32.510 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -378.644966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.644966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.644966 (E_RNA) where: Base-Base interactions energy: -259.765 where: short stacking energy: -116.615 Base-Backbone interact. energy: 0.822 local terms energy: -119.702399 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -340.732960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.732960 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -92.998 Base-Backbone interact. energy: -0.002 local terms energy: -113.534694 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -284.797596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.797596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.797596 (E_RNA) where: Base-Base interactions energy: -186.531 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.625 local terms energy: -97.641395 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -17.297 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -260.374205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.374205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.374205 (E_RNA) where: Base-Base interactions energy: -167.709 where: short stacking energy: -92.275 Base-Backbone interact. energy: 0.676 local terms energy: -93.341399 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -229.873867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.873867 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.108 local terms energy: -81.249266 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -117.763602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.763602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.763602 (E_RNA) where: Base-Base interactions energy: -44.290 where: short stacking energy: -41.654 Base-Backbone interact. energy: 0.423 local terms energy: -73.897169 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -112.833411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.833411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833411 (E_RNA) where: Base-Base interactions energy: -50.614 where: short stacking energy: -29.368 Base-Backbone interact. energy: 5.864 local terms energy: -68.084004 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -127.072434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.072434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.072434 (E_RNA) where: Base-Base interactions energy: -51.040 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.434 local terms energy: -75.598478 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -382.468692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.468692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468692 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -117.994 Base-Backbone interact. energy: -1.957 local terms energy: -122.666381 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -382.902900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.902900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.902900 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.197 local terms energy: -119.896038 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -33.833 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -389.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.889174 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -124.876 Base-Backbone interact. energy: 1.665 local terms energy: -122.711203 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.778 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: 69 Temperature: 1.050000 Total energy: -310.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735425 (E_RNA) where: Base-Base interactions energy: -206.434 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.030 local terms energy: -104.271892 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -329.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.457219 (E_RNA) where: Base-Base interactions energy: -220.478 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.523 local terms energy: -108.456218 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -279.078399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.078399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.078399 (E_RNA) where: Base-Base interactions energy: -167.189 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.427 local terms energy: -111.462508 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -230.037613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.037613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.037613 (E_RNA) where: Base-Base interactions energy: -144.087 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.175 local terms energy: -85.775040 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -115.601818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.601818 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -43.161 Base-Backbone interact. energy: -0.122 local terms energy: -55.125295 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -121.760035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.760035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.760035 (E_RNA) where: Base-Base interactions energy: -40.757 where: short stacking energy: -40.888 Base-Backbone interact. energy: -0.087 local terms energy: -80.916561 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -3.481 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -108.989095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.989095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989095 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -36.080 Base-Backbone interact. energy: -0.318 local terms energy: -68.859701 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -18.611 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -391.822303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.822303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.822303 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.030 local terms energy: -122.549161 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.275 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -380.445877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.445877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.445877 (E_RNA) where: Base-Base interactions energy: -256.209 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.001 local terms energy: -124.236052 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -384.604308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.604308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.604308 (E_RNA) where: Base-Base interactions energy: -265.202 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.013 local terms energy: -119.389230 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -293.347455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.347455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.347455 (E_RNA) where: Base-Base interactions energy: -190.578 where: short stacking energy: -87.565 Base-Backbone interact. energy: -0.968 local terms energy: -101.801206 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -313.811062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.811062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.811062 (E_RNA) where: Base-Base interactions energy: -212.401 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.209 local terms energy: -101.201022 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -294.998164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.998164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.998164 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -85.393 Base-Backbone interact. energy: -0.118 local terms energy: -96.511791 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -272.757783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.757783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.757783 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.303 local terms energy: -98.200055 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -133.045187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.045187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.045187 (E_RNA) where: Base-Base interactions energy: -46.920 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.103 local terms energy: -86.022882 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -122.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.620435 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.290 local terms energy: -63.123988 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -114.841175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.841175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.841175 (E_RNA) where: Base-Base interactions energy: -49.579 where: short stacking energy: -30.621 Base-Backbone interact. energy: 0.138 local terms energy: -65.400190 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -395.343479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343479 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.660 local terms energy: -123.628370 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -379.471597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471597 (E_RNA) where: Base-Base interactions energy: -261.935 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.124 local terms energy: -117.412981 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -366.518526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.518526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.518526 (E_RNA) where: Base-Base interactions energy: -251.298 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.247 local terms energy: -114.973680 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.855 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -308.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767377 (E_RNA) where: Base-Base interactions energy: -209.739 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.110 local terms energy: -98.919072 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -279.626951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.626951 (E_RNA) where: Base-Base interactions energy: -184.384 where: short stacking energy: -79.216 Base-Backbone interact. energy: 0.339 local terms energy: -95.581784 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -18.237 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -292.674329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.674329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674329 (E_RNA) where: Base-Base interactions energy: -193.449 where: short stacking energy: -80.883 Base-Backbone interact. energy: -0.758 local terms energy: -98.468275 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -222.050005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.050005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.050005 (E_RNA) where: Base-Base interactions energy: -137.869 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.177 local terms energy: -84.004146 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -133.149525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.149525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.149525 (E_RNA) where: Base-Base interactions energy: -60.284 where: short stacking energy: -44.277 Base-Backbone interact. energy: -0.276 local terms energy: -72.589929 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -111.745956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.745956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.745956 (E_RNA) where: Base-Base interactions energy: -36.997 where: short stacking energy: -35.533 Base-Backbone interact. energy: 4.685 local terms energy: -79.434133 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -114.556763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.556763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.556763 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -18.447 Base-Backbone interact. energy: -0.292 local terms energy: -71.635695 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -396.249537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.249537 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.001 local terms energy: -127.265573 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -381.044668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.044668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.044668 (E_RNA) where: Base-Base interactions energy: -258.958 where: short stacking energy: -116.081 Base-Backbone interact. energy: -1.005 local terms energy: -121.081710 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -370.694405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694405 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.065 local terms energy: -118.121101 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -306.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.317199 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.353 local terms energy: -109.584076 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -20.036 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -279.538537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.538537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.538537 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -72.999 Base-Backbone interact. energy: -1.429 local terms energy: -89.040049 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.141 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -275.392473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.392473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.392473 (E_RNA) where: Base-Base interactions energy: -171.724 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.483 local terms energy: -103.185856 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -21.622 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: 72 Temperature: 1.200000 Total energy: -249.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.834983 (E_RNA) where: Base-Base interactions energy: -161.635 where: short stacking energy: -75.445 Base-Backbone interact. energy: -0.944 local terms energy: -87.255982 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -116.457386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.457386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.457386 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.422 local terms energy: -65.969982 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -112.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.060940 (E_RNA) where: Base-Base interactions energy: -50.693 where: short stacking energy: -28.565 Base-Backbone interact. energy: 1.099 local terms energy: -62.466074 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -119.669252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.669252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.669252 (E_RNA) where: Base-Base interactions energy: -46.554 where: short stacking energy: -43.858 Base-Backbone interact. energy: 2.020 local terms energy: -75.134603 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -4.372 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -392.904945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.904945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904945 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -118.371 Base-Backbone interact. energy: 0.798 local terms energy: -122.180403 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -386.334694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.334694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.334694 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.245 local terms energy: -120.587174 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -384.729041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729041 (E_RNA) where: Base-Base interactions energy: -257.236 where: short stacking energy: -118.242 Base-Backbone interact. energy: -0.789 local terms energy: -126.703185 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.965 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -341.619141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.619141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.619141 (E_RNA) where: Base-Base interactions energy: -227.544 where: short stacking energy: -94.036 Base-Backbone interact. energy: 1.580 local terms energy: -115.655555 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -288.463952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.463952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.463952 (E_RNA) where: Base-Base interactions energy: -182.405 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.419 local terms energy: -105.640634 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -17.925 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -280.153426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.153426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.153426 (E_RNA) where: Base-Base interactions energy: -175.697 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.138 local terms energy: -104.318802 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -267.632168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.632168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.632168 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -83.384 Base-Backbone interact. energy: -1.018 local terms energy: -93.503080 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -21.744 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -128.237817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.237817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.237817 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -43.712 Base-Backbone interact. energy: -1.993 local terms energy: -78.099680 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -130.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697500 (E_RNA) where: Base-Base interactions energy: -61.074 where: short stacking energy: -40.648 Base-Backbone interact. energy: 0.466 local terms energy: -70.089313 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -123.788478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.788478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.788478 (E_RNA) where: Base-Base interactions energy: -42.993 where: short stacking energy: -39.413 Base-Backbone interact. energy: -0.905 local terms energy: -79.889840 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -5.625 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -393.301645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.301645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.301645 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.001 local terms energy: -127.514526 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.361 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -388.913210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.913210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.913210 (E_RNA) where: Base-Base interactions energy: -257.480 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.009 local terms energy: -131.424207 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.536 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -378.904783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904783 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.301 local terms energy: -124.631209 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.659 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: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -338.420342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.420342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.420342 (E_RNA) where: Base-Base interactions energy: -234.923 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.710 local terms energy: -102.787668 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -31.271 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -291.006943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.006943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.006943 (E_RNA) where: Base-Base interactions energy: -202.526 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.174 local terms energy: -88.306954 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -13.051 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -286.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.041130 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.019 local terms energy: -105.257700 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -257.421919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.421919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.421919 (E_RNA) where: Base-Base interactions energy: -170.220 where: short stacking energy: -72.499 Base-Backbone interact. energy: 0.106 local terms energy: -87.308714 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -126.308600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.308600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.308600 (E_RNA) where: Base-Base interactions energy: -49.715 where: short stacking energy: -40.552 Base-Backbone interact. energy: -0.214 local terms energy: -76.379778 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -112.709888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.709888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.709888 (E_RNA) where: Base-Base interactions energy: -32.728 where: short stacking energy: -31.857 Base-Backbone interact. energy: -0.902 local terms energy: -79.079953 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -102.830741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.830741 (E_RNA) where: Base-Base interactions energy: -33.815 where: short stacking energy: -32.724 Base-Backbone interact. energy: -1.093 local terms energy: -67.922866 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -395.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.201704 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.301 local terms energy: -123.725900 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.135 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: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -387.510843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.510843 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.715 local terms energy: -117.007515 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -377.148070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.148070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148070 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.003 local terms energy: -118.327372 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -289.711048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.711048 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.259 local terms energy: -87.450439 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -320.560985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.560985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.560985 (E_RNA) where: Base-Base interactions energy: -211.828 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.098 local terms energy: -108.634224 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -28.062 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -298.231721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.231721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.231721 (E_RNA) where: Base-Base interactions energy: -196.876 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.490 local terms energy: -100.865171 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -25.778 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -264.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.265428 (E_RNA) where: Base-Base interactions energy: -163.519 where: short stacking energy: -76.693 Base-Backbone interact. energy: 0.226 local terms energy: -100.973148 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -18.805 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -126.844393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.844393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.844393 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -40.498 Base-Backbone interact. energy: -1.228 local terms energy: -75.606051 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -8.126 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -112.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.997759 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -32.929 Base-Backbone interact. energy: 0.697 local terms energy: -80.765438 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.231 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -101.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.439223 (E_RNA) where: Base-Base interactions energy: -38.456 where: short stacking energy: -36.220 Base-Backbone interact. energy: 1.812 local terms energy: -64.795124 where: bonds (distance) C4'-P energy: -6.579 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -393.135516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.135516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.135516 (E_RNA) where: Base-Base interactions energy: -268.449 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.000 local terms energy: -124.685912 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -384.047671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047671 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.176 local terms energy: -122.058148 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -372.278466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.278466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.278466 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.002 local terms energy: -118.879249 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -298.028765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.028765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.028765 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -87.433 Base-Backbone interact. energy: 0.124 local terms energy: -91.265736 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -303.487339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487339 (E_RNA) where: Base-Base interactions energy: -204.668 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.873 local terms energy: -97.946684 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -294.748184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748184 (E_RNA) where: Base-Base interactions energy: -186.935 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.003 local terms energy: -107.810100 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -250.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.798615 (E_RNA) where: Base-Base interactions energy: -167.767 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.162 local terms energy: -82.869568 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -170.210897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.210897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.210897 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -39.990 Base-Backbone interact. energy: -0.947 local terms energy: -78.727988 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -7.770 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -108.268626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.268626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.268626 (E_RNA) where: Base-Base interactions energy: -33.331 where: short stacking energy: -32.454 Base-Backbone interact. energy: -0.106 local terms energy: -74.830942 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -116.760848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.760848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.760848 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -36.099 Base-Backbone interact. energy: -0.235 local terms energy: -78.762659 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -397.044301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.044301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.044301 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.002 local terms energy: -126.494726 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -383.338024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.338024 (E_RNA) where: Base-Base interactions energy: -260.343 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.015 local terms energy: -122.980090 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -386.017427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017427 (E_RNA) where: Base-Base interactions energy: -263.778 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.104 local terms energy: -122.135753 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -307.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.318423 (E_RNA) where: Base-Base interactions energy: -205.449 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.277 local terms energy: -101.592582 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -309.079552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.079552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.079552 (E_RNA) where: Base-Base interactions energy: -204.260 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.285 local terms energy: -104.534222 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -259.991469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.991469 (E_RNA) where: Base-Base interactions energy: -165.383 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.347 local terms energy: -94.260774 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -9.213 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -271.953309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.953309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.953309 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -79.724 Base-Backbone interact. energy: -0.239 local terms energy: -108.053771 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -167.065733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.065733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.065733 (E_RNA) where: Base-Base interactions energy: -75.585 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.467 local terms energy: -91.013502 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -10.712 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: 77 Temperature: 1.300000 Total energy: -111.253366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.253366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.253366 (E_RNA) where: Base-Base interactions energy: -44.330 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.351 local terms energy: -66.572931 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -103.938930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.938930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.938930 (E_RNA) where: Base-Base interactions energy: -34.925 where: short stacking energy: -34.925 Base-Backbone interact. energy: 0.208 local terms energy: -69.222476 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: 4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -388.641428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641428 (E_RNA) where: Base-Base interactions energy: -258.464 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.025 local terms energy: -130.152561 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.948 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -388.624980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624980 (E_RNA) where: Base-Base interactions energy: -263.792 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.001 local terms energy: -124.832091 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -378.997445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.997445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.997445 (E_RNA) where: Base-Base interactions energy: -247.272 where: short stacking energy: -106.689 Base-Backbone interact. energy: -1.108 local terms energy: -130.616993 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -294.717001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.717001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717001 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.487 local terms energy: -99.367602 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.675 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -306.710348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710348 (E_RNA) where: Base-Base interactions energy: -204.326 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.370 local terms energy: -102.013741 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -243.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.251720 (E_RNA) where: Base-Base interactions energy: -166.645 where: short stacking energy: -68.077 Base-Backbone interact. energy: -1.359 local terms energy: -75.247469 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -15.863 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -278.897662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.897662 (E_RNA) where: Base-Base interactions energy: -182.614 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.313 local terms energy: -95.970793 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -121.667780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.667780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.667780 (E_RNA) where: Base-Base interactions energy: -59.768 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.596 local terms energy: -61.303778 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -120.885121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.885121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.885121 (E_RNA) where: Base-Base interactions energy: -54.157 where: short stacking energy: -38.152 Base-Backbone interact. energy: 0.767 local terms energy: -67.494630 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -111.130698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.130698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.130698 (E_RNA) where: Base-Base interactions energy: -34.846 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.211 local terms energy: -76.073459 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.782 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: 79 Temperature: 0.900000 Total energy: -383.281189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.281189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.281189 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.644 local terms energy: -123.684602 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -387.859694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859694 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.940 local terms energy: -116.996905 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -390.182875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182875 (E_RNA) where: Base-Base interactions energy: -257.083 where: short stacking energy: -118.178 Base-Backbone interact. energy: 0.068 local terms energy: -133.167954 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -331.953196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.953196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.953196 (E_RNA) where: Base-Base interactions energy: -217.419 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.798 local terms energy: -113.736207 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -300.111580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.111580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.111580 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -87.789 Base-Backbone interact. energy: 0.282 local terms energy: -96.614957 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -15.053 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -283.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.663078 (E_RNA) where: Base-Base interactions energy: -173.062 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.031 local terms energy: -110.570309 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -249.849188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.849188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.849188 (E_RNA) where: Base-Base interactions energy: -152.954 where: short stacking energy: -73.468 Base-Backbone interact. energy: -0.314 local terms energy: -96.580357 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -118.882080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.882080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.882080 (E_RNA) where: Base-Base interactions energy: -42.310 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.337 local terms energy: -76.234284 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -2.059 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -107.408488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.408488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.408488 (E_RNA) where: Base-Base interactions energy: -39.495 where: short stacking energy: -29.001 Base-Backbone interact. energy: 0.931 local terms energy: -68.844830 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: 3.979 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: 79 Temperature: 1.350000 Total energy: -115.192574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.192574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.192574 (E_RNA) where: Base-Base interactions energy: -47.440 where: short stacking energy: -36.567 Base-Backbone interact. energy: -0.293 local terms energy: -67.459985 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -2.489 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -391.132993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.132993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.132993 (E_RNA) where: Base-Base interactions energy: -270.943 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.002 local terms energy: -120.187735 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -379.041033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.041033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.041033 (E_RNA) where: Base-Base interactions energy: -260.673 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.150 local terms energy: -118.218361 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -376.327240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327240 (E_RNA) where: Base-Base interactions energy: -258.671 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.003 local terms energy: -117.653299 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -341.179026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.179026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.179026 (E_RNA) where: Base-Base interactions energy: -224.461 where: short stacking energy: -94.340 Base-Backbone interact. energy: -0.216 local terms energy: -116.501991 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -277.054444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.054444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054444 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -75.071 Base-Backbone interact. energy: -1.510 local terms energy: -91.560408 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -14.470 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -267.892294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.892294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.892294 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.413 local terms energy: -105.513801 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -241.559630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.559630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.559630 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.042 local terms energy: -93.544765 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -117.914874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.914874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.914874 (E_RNA) where: Base-Base interactions energy: -37.527 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.055 local terms energy: -80.332626 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -113.768033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768033 (E_RNA) where: Base-Base interactions energy: -39.123 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.229 local terms energy: -74.415828 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -101.791462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.791462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.791462 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.414 local terms energy: -70.478730 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -9.744 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -389.695522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.695522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.695522 (E_RNA) where: Base-Base interactions energy: -271.716 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.060 local terms energy: -117.919887 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.599 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -389.589207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.589207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.589207 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.454 local terms energy: -120.218504 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.278 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: 81 Temperature: 1.000000 Total energy: -392.045407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.045407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.045407 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.046 local terms energy: -134.314130 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -330.776935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.776935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.776935 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.149 local terms energy: -105.805650 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -30.829 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: 81 Temperature: 1.100000 Total energy: -267.833218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.833218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.833218 (E_RNA) where: Base-Base interactions energy: -169.414 where: short stacking energy: -70.309 Base-Backbone interact. energy: -0.408 local terms energy: -98.011014 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -296.370160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.370160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.370160 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -86.541 Base-Backbone interact. energy: 1.731 local terms energy: -106.770034 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -12.952 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -231.372824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.372824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.372824 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.153 local terms energy: -84.209934 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -16.739 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -143.640003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.640003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.640003 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.406 local terms energy: -72.646334 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -123.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.548703 (E_RNA) where: Base-Base interactions energy: -62.013 where: short stacking energy: -45.966 Base-Backbone interact. energy: -0.299 local terms energy: -61.236386 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -3.197 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: 81 Temperature: 1.350000 Total energy: -113.471589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.471589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.471589 (E_RNA) where: Base-Base interactions energy: -42.698 where: short stacking energy: -39.116 Base-Backbone interact. energy: -0.273 local terms energy: -70.500453 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -393.844895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844895 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.582 local terms energy: -125.795235 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -379.051190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.051190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.051190 (E_RNA) where: Base-Base interactions energy: -248.705 where: short stacking energy: -113.839 Base-Backbone interact. energy: -0.126 local terms energy: -130.220667 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -369.418597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.418597 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -107.891 Base-Backbone interact. energy: -1.125 local terms energy: -118.643559 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.664 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -330.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.672604 (E_RNA) where: Base-Base interactions energy: -223.240 where: short stacking energy: -107.762 Base-Backbone interact. energy: 0.008 local terms energy: -107.440921 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -294.574029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.574029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.574029 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.818 local terms energy: -107.231555 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.324 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -274.532785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.532785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.532785 (E_RNA) where: Base-Base interactions energy: -177.902 where: short stacking energy: -78.363 Base-Backbone interact. energy: -0.305 local terms energy: -96.326100 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -231.938911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.938911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.938911 (E_RNA) where: Base-Base interactions energy: -135.210 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.590 local terms energy: -96.138275 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -21.280 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -144.508206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.508206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.508206 (E_RNA) where: Base-Base interactions energy: -68.884 where: short stacking energy: -45.950 Base-Backbone interact. energy: -2.215 local terms energy: -73.409821 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -7.130 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -116.568033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.568033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.568033 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.367 local terms energy: -76.276552 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -118.621770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.621770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.621770 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -36.333 Base-Backbone interact. energy: 0.857 local terms energy: -73.714484 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -388.436661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.436661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.436661 (E_RNA) where: Base-Base interactions energy: -263.295 where: short stacking energy: -115.967 Base-Backbone interact. energy: 0.712 local terms energy: -125.854497 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -378.349890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.349890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349890 (E_RNA) where: Base-Base interactions energy: -262.581 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.296 local terms energy: -115.472052 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -385.674269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.674269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.674269 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -114.064 Base-Backbone interact. energy: 0.237 local terms energy: -120.261791 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -339.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.449722 (E_RNA) where: Base-Base interactions energy: -225.404 where: short stacking energy: -106.448 Base-Backbone interact. energy: 0.068 local terms energy: -114.113510 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -293.887578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887578 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.148 local terms energy: -106.448558 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -272.710382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.710382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.710382 (E_RNA) where: Base-Base interactions energy: -172.835 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.020 local terms energy: -99.855638 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -260.769721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.769721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.769721 (E_RNA) where: Base-Base interactions energy: -163.915 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.093 local terms energy: -96.762045 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -136.134310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.134310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.134310 (E_RNA) where: Base-Base interactions energy: -50.283 where: short stacking energy: -43.428 Base-Backbone interact. energy: 0.021 local terms energy: -85.872795 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -8.832 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: 83 Temperature: 1.300000 Total energy: -163.562980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.562980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.562980 (E_RNA) where: Base-Base interactions energy: -91.603 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.111 local terms energy: -71.848681 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -2.704 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -126.683315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.683315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.683315 (E_RNA) where: Base-Base interactions energy: -54.333 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.481 local terms energy: -71.869829 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -390.672426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.672426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.672426 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.360 local terms energy: -125.140905 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -17.598 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -387.030421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.030421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.030421 (E_RNA) where: Base-Base interactions energy: -268.384 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.187 local terms energy: -118.459694 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -379.703656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.703656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.703656 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.570 local terms energy: -128.506298 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -341.757554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.757554 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.363 local terms energy: -113.648745 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -295.743627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.743627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743627 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -86.633 Base-Backbone interact. energy: 0.495 local terms energy: -103.102495 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -23.426 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: 84 Temperature: 1.150000 Total energy: -278.237875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.237875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.237875 (E_RNA) where: Base-Base interactions energy: -184.371 where: short stacking energy: -93.257 Base-Backbone interact. energy: 1.281 local terms energy: -95.147531 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -24.501 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -286.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873218 (E_RNA) where: Base-Base interactions energy: -182.297 where: short stacking energy: -77.584 Base-Backbone interact. energy: 0.889 local terms energy: -105.464853 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -130.228134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.228134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.228134 (E_RNA) where: Base-Base interactions energy: -70.386 where: short stacking energy: -40.010 Base-Backbone interact. energy: -0.073 local terms energy: -59.768956 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -116.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.160589 (E_RNA) where: Base-Base interactions energy: -52.403 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.651 local terms energy: -63.106620 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: 0.325 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -106.377458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.377458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.377458 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.221 local terms energy: -61.898571 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -401.322527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.322527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.322527 (E_RNA) where: Base-Base interactions energy: -273.749 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.002 local terms energy: -127.571043 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -387.794680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.794680 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.314 local terms energy: -119.847696 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -382.015982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.015982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.015982 (E_RNA) where: Base-Base interactions energy: -258.573 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.036 local terms energy: -123.406779 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.572 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -312.377157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.377157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.377157 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.040 local terms energy: -101.814362 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -308.861571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.861571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.861571 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -93.674 Base-Backbone interact. energy: -1.413 local terms energy: -106.667769 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -266.097925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.097925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097925 (E_RNA) where: Base-Base interactions energy: -171.103 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.019 local terms energy: -94.976294 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -24.650 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -276.736515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.736515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.736515 (E_RNA) where: Base-Base interactions energy: -179.276 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.780 local terms energy: -96.680606 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -17.081 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: 85 Temperature: 1.250000 Total energy: -131.564216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564216 (E_RNA) where: Base-Base interactions energy: -51.908 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.281 local terms energy: -79.375734 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -105.696778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.696778 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.374 local terms energy: -67.010867 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -103.159724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.159724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.159724 (E_RNA) where: Base-Base interactions energy: -36.411 where: short stacking energy: -34.672 Base-Backbone interact. energy: -0.034 local terms energy: -66.715549 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -400.086291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.086291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.086291 (E_RNA) where: Base-Base interactions energy: -271.139 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.313 local terms energy: -128.633899 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -385.539042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.539042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.539042 (E_RNA) where: Base-Base interactions energy: -268.334 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.309 local terms energy: -116.896555 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -15.828 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -371.869571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.869571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.869571 (E_RNA) where: Base-Base interactions energy: -258.319 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.414 local terms energy: -113.136940 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -318.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741292 (E_RNA) where: Base-Base interactions energy: -203.930 where: short stacking energy: -93.813 Base-Backbone interact. energy: 0.296 local terms energy: -115.107862 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -286.318439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.318439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.318439 (E_RNA) where: Base-Base interactions energy: -183.099 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.345 local terms energy: -102.874036 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -294.006975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.006975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.006975 (E_RNA) where: Base-Base interactions energy: -194.583 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.967 local terms energy: -98.457026 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -278.601291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.601291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.601291 (E_RNA) where: Base-Base interactions energy: -185.466 where: short stacking energy: -75.216 Base-Backbone interact. energy: 0.111 local terms energy: -93.246286 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -18.041 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: 86 Temperature: 1.250000 Total energy: -126.203528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.203528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.203528 (E_RNA) where: Base-Base interactions energy: -51.302 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.189 local terms energy: -74.712069 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -119.126433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.126433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.126433 (E_RNA) where: Base-Base interactions energy: -50.621 where: short stacking energy: -31.998 Base-Backbone interact. energy: -0.238 local terms energy: -68.267185 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -102.765198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.765198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.765198 (E_RNA) where: Base-Base interactions energy: -39.189 where: short stacking energy: -39.189 Base-Backbone interact. energy: 0.868 local terms energy: -64.444167 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -396.061328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.061328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.061328 (E_RNA) where: Base-Base interactions energy: -269.876 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.001 local terms energy: -126.184379 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -383.588420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.588420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588420 (E_RNA) where: Base-Base interactions energy: -257.332 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.042 local terms energy: -126.214921 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -362.046102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.046102 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -113.239 Base-Backbone interact. energy: -1.692 local terms energy: -115.080147 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -279.969929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.969929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.969929 (E_RNA) where: Base-Base interactions energy: -182.482 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.935 local terms energy: -96.552509 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -265.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.210156 (E_RNA) where: Base-Base interactions energy: -173.276 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.014 local terms energy: -91.920554 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -271.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.182567 (E_RNA) where: Base-Base interactions energy: -179.825 where: short stacking energy: -83.699 Base-Backbone interact. energy: -0.052 local terms energy: -91.305128 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -287.778405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.778405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.778405 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.667 local terms energy: -87.917710 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -14.220 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -131.090497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.090497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.090497 (E_RNA) where: Base-Base interactions energy: -52.140 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.062 local terms energy: -78.888224 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -131.769850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.769850 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -44.245 Base-Backbone interact. energy: -0.496 local terms energy: -82.784074 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -105.751003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.751003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.751003 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.576 local terms energy: -67.733458 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -396.127905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.127905 (E_RNA) where: Base-Base interactions energy: -274.945 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.004 local terms energy: -121.178558 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -378.998087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.998087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.998087 (E_RNA) where: Base-Base interactions energy: -260.329 where: short stacking energy: -110.775 Base-Backbone interact. energy: -1.044 local terms energy: -117.625681 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -18.177 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -373.857057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.857057 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.172 local terms energy: -120.084600 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -291.721972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.721972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721972 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.293 local terms energy: -111.403176 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -275.632563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.632563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.632563 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -74.158 Base-Backbone interact. energy: 0.288 local terms energy: -101.268560 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.813 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -288.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603145 (E_RNA) where: Base-Base interactions energy: -179.104 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.523 local terms energy: -108.975818 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -272.594692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.594692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.594692 (E_RNA) where: Base-Base interactions energy: -185.840 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.393 local terms energy: -86.362260 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -15.438 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -119.444203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.444203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.444203 (E_RNA) where: Base-Base interactions energy: -41.353 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.178 local terms energy: -77.912909 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -10.910 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: 88 Temperature: 1.300000 Total energy: -121.876051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.876051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.876051 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -38.214 Base-Backbone interact. energy: 2.595 local terms energy: -74.126523 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -108.656043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.656043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.656043 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.247 local terms energy: -71.173353 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: 2.324 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -398.210928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.210928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.210928 (E_RNA) where: Base-Base interactions energy: -275.076 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.006 local terms energy: -123.128807 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -385.540067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.540067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.540067 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.281 local terms energy: -120.404813 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -380.307831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.307831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.307831 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.227 local terms energy: -125.251824 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -284.523473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.523473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.523473 (E_RNA) where: Base-Base interactions energy: -179.497 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.107 local terms energy: -104.919198 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.514 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -282.600205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.600205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.600205 (E_RNA) where: Base-Base interactions energy: -183.511 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.640 local terms energy: -98.449501 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -271.437499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.437499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.437499 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -70.839 Base-Backbone interact. energy: 0.685 local terms energy: -93.879428 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -273.280332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.280332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.280332 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.904 local terms energy: -88.733484 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -16.824 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -137.613912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.613912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.613912 (E_RNA) where: Base-Base interactions energy: -61.367 where: short stacking energy: -33.800 Base-Backbone interact. energy: -0.566 local terms energy: -75.680482 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -6.706 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -112.067283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.067283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.067283 (E_RNA) where: Base-Base interactions energy: -53.483 where: short stacking energy: -36.691 Base-Backbone interact. energy: -0.688 local terms energy: -57.896387 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -107.823708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823708 (E_RNA) where: Base-Base interactions energy: -28.637 where: short stacking energy: -28.268 Base-Backbone interact. energy: 0.075 local terms energy: -79.261672 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.843 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -390.788013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.788013 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -124.966 Base-Backbone interact. energy: 0.545 local terms energy: -121.958748 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -386.152981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152981 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.206 local terms energy: -125.187594 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -37.417 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -319.589821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.589821 (E_RNA) where: Base-Base interactions energy: -204.694 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.813 local terms energy: -114.082389 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -24.020 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: 90 Temperature: 1.050000 Total energy: -378.026736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.026736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.026736 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -117.444 Base-Backbone interact. energy: -0.338 local terms energy: -116.591445 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -13.805 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -270.269239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.269239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.269239 (E_RNA) where: Base-Base interactions energy: -170.855 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.047 local terms energy: -99.366643 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -256.783615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.783615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.783615 (E_RNA) where: Base-Base interactions energy: -161.525 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.565 local terms energy: -94.693950 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -17.291 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -275.580252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.580252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.580252 (E_RNA) where: Base-Base interactions energy: -175.721 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.057 local terms energy: -99.802407 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -117.855686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.855686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.855686 (E_RNA) where: Base-Base interactions energy: -59.785 where: short stacking energy: -38.851 Base-Backbone interact. energy: -1.016 local terms energy: -57.054992 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: 1.579 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: 90 Temperature: 1.300000 Total energy: -110.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.109272 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -37.921 Base-Backbone interact. energy: -0.196 local terms energy: -70.079007 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -118.401475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.401475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.401475 (E_RNA) where: Base-Base interactions energy: -49.255 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.309 local terms energy: -68.837691 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -397.683394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.683394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.683394 (E_RNA) where: Base-Base interactions energy: -278.990 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.283 local terms energy: -118.410682 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -34.276 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -380.735273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.735273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.735273 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -113.623 Base-Backbone interact. energy: -1.056 local terms energy: -117.353850 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -320.114835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.114835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.114835 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.194 local terms energy: -107.909583 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -364.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.529742 (E_RNA) where: Base-Base interactions energy: -247.897 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.950 local terms energy: -115.682585 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -279.823555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.823555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.823555 (E_RNA) where: Base-Base interactions energy: -185.063 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.583 local terms energy: -94.176701 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -324.650060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.650060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.650060 (E_RNA) where: Base-Base interactions energy: -215.159 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.007 local terms energy: -109.483213 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -258.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.800618 (E_RNA) where: Base-Base interactions energy: -156.684 where: short stacking energy: -80.617 Base-Backbone interact. energy: -0.464 local terms energy: -101.652759 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -124.534421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.534421 (E_RNA) where: Base-Base interactions energy: -49.445 where: short stacking energy: -41.924 Base-Backbone interact. energy: -1.479 local terms energy: -73.610175 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -118.456603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.456603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.456603 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.084 local terms energy: -76.805848 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -105.750144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.750144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750144 (E_RNA) where: Base-Base interactions energy: -27.377 where: short stacking energy: -27.113 Base-Backbone interact. energy: 0.091 local terms energy: -78.464435 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -372.615604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.615604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615604 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.703 local terms energy: -110.441158 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -393.494927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.494927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.494927 (E_RNA) where: Base-Base interactions energy: -276.747 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.003 local terms energy: -116.744675 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -376.401329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.401329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401329 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.012 local terms energy: -111.809433 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -318.659683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659683 (E_RNA) where: Base-Base interactions energy: -206.528 where: short stacking energy: -84.272 Base-Backbone interact. energy: 0.109 local terms energy: -112.240891 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -21.502 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -283.733351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.733351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.733351 (E_RNA) where: Base-Base interactions energy: -190.230 where: short stacking energy: -82.528 Base-Backbone interact. energy: -0.144 local terms energy: -93.359706 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -280.082599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.082599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.082599 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.145 local terms energy: -95.313292 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -250.783029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.783029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.783029 (E_RNA) where: Base-Base interactions energy: -157.797 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.321 local terms energy: -92.665628 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -127.336811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.336811 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -43.170 Base-Backbone interact. energy: -0.140 local terms energy: -79.734175 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -116.169217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.169217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.169217 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -40.510 Base-Backbone interact. energy: -0.295 local terms energy: -73.378672 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -111.511368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.511368 (E_RNA) where: Base-Base interactions energy: -38.600 where: short stacking energy: -36.008 Base-Backbone interact. energy: -0.067 local terms energy: -72.844860 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -385.186332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.186332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.186332 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.381 local terms energy: -123.960606 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.931 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -380.535919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.535919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.535919 (E_RNA) where: Base-Base interactions energy: -257.088 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.261 local terms energy: -123.186671 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -375.975261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975261 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -111.447 Base-Backbone interact. energy: -2.264 local terms energy: -124.557243 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -296.974901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.974901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.974901 (E_RNA) where: Base-Base interactions energy: -202.594 where: short stacking energy: -81.278 Base-Backbone interact. energy: 2.488 local terms energy: -96.868854 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -20.502 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -305.967511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.967511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.967511 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.489 local terms energy: -95.025613 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -10.949 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -277.894813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.894813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.894813 (E_RNA) where: Base-Base interactions energy: -185.224 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.378 local terms energy: -92.291897 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -264.935117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.935117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935117 (E_RNA) where: Base-Base interactions energy: -173.705 where: short stacking energy: -75.198 Base-Backbone interact. energy: -0.068 local terms energy: -91.161668 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -20.852 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -129.358604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.358604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.358604 (E_RNA) where: Base-Base interactions energy: -49.709 where: short stacking energy: -43.028 Base-Backbone interact. energy: -0.060 local terms energy: -79.590491 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -125.762041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.762041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.762041 (E_RNA) where: Base-Base interactions energy: -47.471 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.008 local terms energy: -78.282779 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -0.605 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -117.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.952706 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -23.242 Base-Backbone interact. energy: -0.367 local terms energy: -69.513883 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -16.389 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -394.436459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.436459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.436459 (E_RNA) where: Base-Base interactions energy: -272.119 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.122 local terms energy: -122.195524 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -386.102126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.102126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.102126 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.039 local terms energy: -120.920588 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.156 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -358.358229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.358229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.358229 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -104.298 Base-Backbone interact. energy: 0.364 local terms energy: -111.969952 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -32.038 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -298.020337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.020337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.020337 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -75.475 Base-Backbone interact. energy: -1.311 local terms energy: -101.780810 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -21.296 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -295.296690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.296690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.296690 (E_RNA) where: Base-Base interactions energy: -193.809 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.458 local terms energy: -101.029759 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -20.263 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -277.128775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.128775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.128775 (E_RNA) where: Base-Base interactions energy: -172.943 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.176 local terms energy: -104.010052 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -24.141 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -269.758839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758839 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -77.979 Base-Backbone interact. energy: -0.806 local terms energy: -98.490122 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -21.356 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -129.887339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.887339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.887339 (E_RNA) where: Base-Base interactions energy: -52.765 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.751 local terms energy: -76.371289 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -117.102244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.102244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.102244 (E_RNA) where: Base-Base interactions energy: -56.928 where: short stacking energy: -37.213 Base-Backbone interact. energy: -0.183 local terms energy: -59.991439 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -105.421100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.421100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.421100 (E_RNA) where: Base-Base interactions energy: -39.564 where: short stacking energy: -29.720 Base-Backbone interact. energy: 0.361 local terms energy: -66.218886 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -16.171 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: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -390.449779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449779 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.061 local terms energy: -125.417817 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -384.525721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.525721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.525721 (E_RNA) where: Base-Base interactions energy: -267.025 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.023 local terms energy: -117.477312 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -378.788768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.788768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.788768 (E_RNA) where: Base-Base interactions energy: -260.237 where: short stacking energy: -120.742 Base-Backbone interact. energy: 0.732 local terms energy: -119.283629 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -306.480371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.480371 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.689 local terms energy: -105.465120 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -15.447 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -319.598491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598491 (E_RNA) where: Base-Base interactions energy: -217.065 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.756 local terms energy: -101.777517 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -29.230 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -289.163885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.163885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.163885 (E_RNA) where: Base-Base interactions energy: -180.762 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.103 local terms energy: -108.298796 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -29.974 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -270.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.001008 (E_RNA) where: Base-Base interactions energy: -169.472 where: short stacking energy: -72.921 Base-Backbone interact. energy: -0.112 local terms energy: -100.416673 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -140.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.162725 (E_RNA) where: Base-Base interactions energy: -63.257 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.076 local terms energy: -76.829334 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -15.789 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -113.073587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.073587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.073587 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.411 local terms energy: -69.217869 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -115.621282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.621282 (E_RNA) where: Base-Base interactions energy: -50.867 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.687 local terms energy: -64.067180 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -381.487684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.487684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.487684 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.385 local terms energy: -120.645490 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -385.808616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.808616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.808616 (E_RNA) where: Base-Base interactions energy: -259.422 where: short stacking energy: -113.982 Base-Backbone interact. energy: -0.705 local terms energy: -125.681983 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -21.059 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -379.522219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.522219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.522219 (E_RNA) where: Base-Base interactions energy: -255.516 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.597 local terms energy: -123.409550 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -316.946545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.946545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.946545 (E_RNA) where: Base-Base interactions energy: -210.002 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.388 local terms energy: -106.556788 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -341.736134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.736134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.736134 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.052 local terms energy: -114.032181 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.318 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -286.340062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.340062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.340062 (E_RNA) where: Base-Base interactions energy: -185.347 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.289 local terms energy: -100.704779 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -262.690763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.690763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.690763 (E_RNA) where: Base-Base interactions energy: -176.084 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.196 local terms energy: -86.410845 where: bonds (distance) C4'-P energy: -8.391 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -152.432908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.432908 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -45.724 Base-Backbone interact. energy: 0.856 local terms energy: -77.243800 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -125.422989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422989 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.581 local terms energy: -74.498704 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -14.141 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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -108.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.419578 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.293 local terms energy: -67.070345 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -395.750475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.750475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.750475 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -122.192 Base-Backbone interact. energy: -0.096 local terms energy: -128.755076 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -385.727314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.727314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.727314 (E_RNA) where: Base-Base interactions energy: -261.261 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.008 local terms energy: -124.457736 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -383.462203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.462203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.462203 (E_RNA) where: Base-Base interactions energy: -259.798 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.004 local terms energy: -123.659832 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -331.262585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.262585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.262585 (E_RNA) where: Base-Base interactions energy: -225.228 where: short stacking energy: -96.097 Base-Backbone interact. energy: -1.283 local terms energy: -104.751888 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.599 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: 97 Temperature: 1.100000 Total energy: -289.813368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.813368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813368 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.404 local terms energy: -94.461324 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -265.236956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.236956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.236956 (E_RNA) where: Base-Base interactions energy: -170.474 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.239 local terms energy: -94.524127 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -240.883714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.883714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.883714 (E_RNA) where: Base-Base interactions energy: -144.481 where: short stacking energy: -73.604 Base-Backbone interact. energy: -0.105 local terms energy: -96.298275 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -125.719904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.719904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.719904 (E_RNA) where: Base-Base interactions energy: -60.080 where: short stacking energy: -37.690 Base-Backbone interact. energy: -0.501 local terms energy: -65.139830 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -0.861 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: 97 Temperature: 1.300000 Total energy: -110.222200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.222200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.222200 (E_RNA) where: Base-Base interactions energy: -49.320 where: short stacking energy: -22.031 Base-Backbone interact. energy: 3.526 local terms energy: -64.428845 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -111.650109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.650109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.650109 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -41.646 Base-Backbone interact. energy: -0.257 local terms energy: -69.592047 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -397.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.983036 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.004 local terms energy: -131.966366 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -384.687510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687510 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.091 local terms energy: -115.404727 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -379.848065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.848065 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.025 local terms energy: -124.274149 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.479 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -337.855853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.855853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.855853 (E_RNA) where: Base-Base interactions energy: -225.821 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.527 local terms energy: -111.508131 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -256.641036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.641036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.641036 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -81.822 Base-Backbone interact. energy: -0.235 local terms energy: -101.136603 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -288.242635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.242635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.242635 (E_RNA) where: Base-Base interactions energy: -192.315 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.997 local terms energy: -94.930792 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -20.042 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -237.074178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.074178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.074178 (E_RNA) where: Base-Base interactions energy: -145.939 where: short stacking energy: -58.838 Base-Backbone interact. energy: 0.712 local terms energy: -91.846959 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -119.686072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.686072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.686072 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.233 local terms energy: -73.148608 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -127.026374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.026374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.026374 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -44.207 Base-Backbone interact. energy: -0.174 local terms energy: -82.000167 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -11.145 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: 98 Temperature: 1.350000 Total energy: -105.462707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.462707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.462707 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -30.373 Base-Backbone interact. energy: 1.725 local terms energy: -75.663724 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -397.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.668102 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -128.143 Base-Backbone interact. energy: -0.053 local terms energy: -127.422441 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -378.738652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738652 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.001 local terms energy: -121.011524 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -385.271559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271559 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.000 local terms energy: -125.578784 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -329.347099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.347099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.347099 (E_RNA) where: Base-Base interactions energy: -218.225 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.012 local terms energy: -111.109699 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -31.626 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -281.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.052982 (E_RNA) where: Base-Base interactions energy: -168.671 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.487 local terms energy: -111.895899 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -278.299211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299211 (E_RNA) where: Base-Base interactions energy: -185.260 where: short stacking energy: -90.227 Base-Backbone interact. energy: -0.326 local terms energy: -92.712835 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -256.444182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.444182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.444182 (E_RNA) where: Base-Base interactions energy: -153.964 where: short stacking energy: -73.454 Base-Backbone interact. energy: -0.324 local terms energy: -102.156230 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -22.215 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -119.058653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.058653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.058653 (E_RNA) where: Base-Base interactions energy: -47.080 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.191 local terms energy: -71.787606 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -7.733 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -127.231357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.231357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.231357 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.039 local terms energy: -82.676672 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -108.714369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.714369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.714369 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -31.385 Base-Backbone interact. energy: 1.657 local terms energy: -66.115634 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -398.216314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.216314 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.157 local terms energy: -130.505629 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -386.456211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.456211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.456211 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -112.944 Base-Backbone interact. energy: -0.408 local terms energy: -126.054191 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -381.017756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017756 (E_RNA) where: Base-Base interactions energy: -261.796 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.039 local terms energy: -119.183138 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.098 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -311.874084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.874084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.874084 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -104.486 Base-Backbone interact. energy: -0.003 local terms energy: -93.728939 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -292.901747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.901747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.901747 (E_RNA) where: Base-Base interactions energy: -186.200 where: short stacking energy: -96.058 Base-Backbone interact. energy: -0.632 local terms energy: -106.068860 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -272.674920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.674920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674920 (E_RNA) where: Base-Base interactions energy: -190.528 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.429 local terms energy: -81.718587 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -13.621 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -254.330426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.330426 (E_RNA) where: Base-Base interactions energy: -163.399 where: short stacking energy: -80.192 Base-Backbone interact. energy: -1.366 local terms energy: -89.566140 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -21.266 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -145.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.669129 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -56.143 Base-Backbone interact. energy: 0.675 local terms energy: -85.830866 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -9.478 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: 100 Temperature: 1.300000 Total energy: -116.522599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.522599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.522599 (E_RNA) where: Base-Base interactions energy: -44.830 where: short stacking energy: -44.741 Base-Backbone interact. energy: -0.185 local terms energy: -71.507610 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -129.756661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.756661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.756661 (E_RNA) where: Base-Base interactions energy: -73.317 where: short stacking energy: -36.479 Base-Backbone interact. energy: -0.403 local terms energy: -56.036798 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -3.993 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -401.418903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.418903 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.003 local terms energy: -136.139015 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -388.301373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.301373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.301373 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.007 local terms energy: -128.415314 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -381.631445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631445 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.008 local terms energy: -120.412005 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -284.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.224060 (E_RNA) where: Base-Base interactions energy: -177.175 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.082 local terms energy: -106.966334 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -308.245518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.245518 (E_RNA) where: Base-Base interactions energy: -204.924 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.321 local terms energy: -103.000498 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -24.324 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -237.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.608963 (E_RNA) where: Base-Base interactions energy: -144.086 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.056 local terms energy: -93.466913 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -236.649952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.649952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.649952 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -62.649 Base-Backbone interact. energy: 1.400 local terms energy: -84.810867 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -129.009124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.009124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.009124 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.162 local terms energy: -87.226742 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -16.744 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -103.754407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.754407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.754407 (E_RNA) where: Base-Base interactions energy: -44.982 where: short stacking energy: -38.144 Base-Backbone interact. energy: -1.128 local terms energy: -57.643959 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -121.089416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.089416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.089416 (E_RNA) where: Base-Base interactions energy: -51.444 where: short stacking energy: -36.915 Base-Backbone interact. energy: -0.120 local terms energy: -69.525900 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -4.393 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -403.811847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.811847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811847 (E_RNA) where: Base-Base interactions energy: -276.624 where: short stacking energy: -130.192 Base-Backbone interact. energy: -0.000 local terms energy: -127.187871 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -398.631487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.631487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.631487 (E_RNA) where: Base-Base interactions energy: -271.980 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.039 local terms energy: -126.612345 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -367.007985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.007985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007985 (E_RNA) where: Base-Base interactions energy: -246.284 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.458 local terms energy: -120.265605 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -312.043055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.043055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.043055 (E_RNA) where: Base-Base interactions energy: -201.469 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.332 local terms energy: -110.241336 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -286.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.485111 (E_RNA) where: Base-Base interactions energy: -183.268 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.367 local terms energy: -102.850031 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -239.372516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.372516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.372516 (E_RNA) where: Base-Base interactions energy: -138.911 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.679 local terms energy: -99.782783 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -211.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.471658 (E_RNA) where: Base-Base interactions energy: -129.734 where: short stacking energy: -60.094 Base-Backbone interact. energy: 0.093 local terms energy: -81.830763 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -142.702503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.702503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.702503 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -43.589 Base-Backbone interact. energy: -0.338 local terms energy: -78.853069 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -111.634670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.634670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.634670 (E_RNA) where: Base-Base interactions energy: -48.772 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.265 local terms energy: -62.597105 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -110.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.986671 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.248 local terms energy: -79.164248 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -7.482 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -392.358605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.358605 (E_RNA) where: Base-Base interactions energy: -262.115 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.868 local terms energy: -129.375032 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -371.792157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.792157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792157 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -108.034 Base-Backbone interact. energy: 0.202 local terms energy: -114.531785 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -381.741288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.741288 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.615 local terms energy: -119.419266 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -35.403 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -307.503560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.503560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503560 (E_RNA) where: Base-Base interactions energy: -199.439 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.388 local terms energy: -107.676433 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -14.321 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -302.422869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.422869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.422869 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -81.547 Base-Backbone interact. energy: -1.273 local terms energy: -106.215077 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -230.847926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.847926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.847926 (E_RNA) where: Base-Base interactions energy: -144.098 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.454 local terms energy: -86.295588 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -230.010308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010308 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -76.693 Base-Backbone interact. energy: 1.346 local terms energy: -90.479779 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -114.205323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.205323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.205323 (E_RNA) where: Base-Base interactions energy: -44.017 where: short stacking energy: -42.447 Base-Backbone interact. energy: 0.935 local terms energy: -71.123154 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -112.399947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.399947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.399947 (E_RNA) where: Base-Base interactions energy: -39.845 where: short stacking energy: -36.034 Base-Backbone interact. energy: 0.874 local terms energy: -73.428932 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -101.304076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.304076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.304076 (E_RNA) where: Base-Base interactions energy: -33.441 where: short stacking energy: -25.498 Base-Backbone interact. energy: 0.719 local terms energy: -68.582046 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.278 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -401.144962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.144962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.144962 (E_RNA) where: Base-Base interactions energy: -272.150 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.001 local terms energy: -128.994123 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -385.412050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.412050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.412050 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.221 local terms energy: -118.274656 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -32.361 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -382.052104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.052104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.052104 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.760 local terms energy: -120.153678 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -316.161416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161416 (E_RNA) where: Base-Base interactions energy: -211.746 where: short stacking energy: -105.093 Base-Backbone interact. energy: -1.664 local terms energy: -102.751700 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -29.987 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -289.892426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.892426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.892426 (E_RNA) where: Base-Base interactions energy: -197.312 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.248 local terms energy: -92.332397 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -233.987742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.987742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.987742 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.679 local terms energy: -95.428596 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -233.075351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.075351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.075351 (E_RNA) where: Base-Base interactions energy: -139.021 where: short stacking energy: -67.811 Base-Backbone interact. energy: -1.271 local terms energy: -92.782834 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -125.890741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.890741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.890741 (E_RNA) where: Base-Base interactions energy: -51.451 where: short stacking energy: -51.451 Base-Backbone interact. energy: -0.203 local terms energy: -74.237031 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -116.625170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.625170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.625170 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -44.105 Base-Backbone interact. energy: 0.238 local terms energy: -64.781824 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -112.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.592127 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -36.667 Base-Backbone interact. energy: 1.291 local terms energy: -73.006957 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -5.451 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: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -378.719860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.719860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.719860 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.003 local terms energy: -121.502452 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -390.384967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.384967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384967 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.001 local terms energy: -117.434606 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -375.731469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.731469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.731469 (E_RNA) where: Base-Base interactions energy: -261.692 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.199 local terms energy: -113.840931 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -33.572 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -303.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.611356 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.291 local terms energy: -101.927101 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -18.781 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -280.548987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.548987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.548987 (E_RNA) where: Base-Base interactions energy: -180.300 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.611 local terms energy: -99.638429 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -20.984 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: 105 Temperature: 1.150000 Total energy: -234.050052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.050052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.050052 (E_RNA) where: Base-Base interactions energy: -137.806 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.943 local terms energy: -95.300800 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -218.000980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.000980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.000980 (E_RNA) where: Base-Base interactions energy: -125.370 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.729 local terms energy: -91.902595 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -135.467141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.467141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.467141 (E_RNA) where: Base-Base interactions energy: -52.881 where: short stacking energy: -38.010 Base-Backbone interact. energy: 0.451 local terms energy: -83.036986 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -128.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.023277 (E_RNA) where: Base-Base interactions energy: -50.881 where: short stacking energy: -43.336 Base-Backbone interact. energy: 1.731 local terms energy: -78.873715 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -105.281983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.281983 (E_RNA) where: Base-Base interactions energy: -34.865 where: short stacking energy: -34.463 Base-Backbone interact. energy: -0.068 local terms energy: -70.348250 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -384.431887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.431887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431887 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -124.745 Base-Backbone interact. energy: -0.138 local terms energy: -115.664826 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -384.650477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.650477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.650477 (E_RNA) where: Base-Base interactions energy: -269.670 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.002 local terms energy: -114.978169 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.636 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -382.494033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494033 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -112.613 Base-Backbone interact. energy: 2.176 local terms energy: -120.806539 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -323.376022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.376022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376022 (E_RNA) where: Base-Base interactions energy: -208.054 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.014 local terms energy: -115.307857 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -266.938504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.938504 (E_RNA) where: Base-Base interactions energy: -163.707 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.353 local terms energy: -102.878819 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -26.857 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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -271.669623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.669623 (E_RNA) where: Base-Base interactions energy: -164.590 where: short stacking energy: -75.826 Base-Backbone interact. energy: -0.048 local terms energy: -107.031591 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -231.192486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.192486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192486 (E_RNA) where: Base-Base interactions energy: -138.511 where: short stacking energy: -53.627 Base-Backbone interact. energy: -0.246 local terms energy: -92.435031 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -118.410495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410495 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -38.412 Base-Backbone interact. energy: 0.711 local terms energy: -75.521760 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -7.840 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: 106 Temperature: 1.300000 Total energy: -121.568150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.568150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.568150 (E_RNA) where: Base-Base interactions energy: -58.165 where: short stacking energy: -37.420 Base-Backbone interact. energy: 0.091 local terms energy: -63.494349 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: 2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -103.201478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.201478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.201478 (E_RNA) where: Base-Base interactions energy: -35.404 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.298 local terms energy: -67.499550 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -1.886 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -377.881562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.881562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.881562 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.122 local terms energy: -119.778508 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -384.496315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.496315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.496315 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.001 local terms energy: -126.232848 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -381.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.632202 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.020 local terms energy: -117.839044 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -331.047658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.047658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.047658 (E_RNA) where: Base-Base interactions energy: -226.912 where: short stacking energy: -91.529 Base-Backbone interact. energy: -0.501 local terms energy: -103.634385 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -32.505 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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -254.542164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.542164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.542164 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.813 local terms energy: -96.743654 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -273.669120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.669120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.669120 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.830 local terms energy: -106.339296 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -256.555774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.555774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.555774 (E_RNA) where: Base-Base interactions energy: -167.630 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.199 local terms energy: -88.726305 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -19.470 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -117.640543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.640543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.640543 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.393 local terms energy: -81.424215 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -131.948622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.948622 (E_RNA) where: Base-Base interactions energy: -62.207 where: short stacking energy: -45.192 Base-Backbone interact. energy: -0.175 local terms energy: -69.566517 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -115.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.467335 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.248 local terms energy: -75.515461 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -8.078 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -395.951330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.951330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.951330 (E_RNA) where: Base-Base interactions energy: -270.455 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.004 local terms energy: -125.491886 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -385.590856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590856 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.667 local terms energy: -120.067244 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -386.336782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.336782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.336782 (E_RNA) where: Base-Base interactions energy: -257.688 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.701 local terms energy: -127.947974 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -322.768754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.768754 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.210 local terms energy: -108.575777 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -291.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.297582 (E_RNA) where: Base-Base interactions energy: -182.216 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.201 local terms energy: -108.881172 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -287.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.657828 (E_RNA) where: Base-Base interactions energy: -192.843 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.018 local terms energy: -94.796408 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -270.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.120416 (E_RNA) where: Base-Base interactions energy: -171.975 where: short stacking energy: -77.107 Base-Backbone interact. energy: 0.496 local terms energy: -98.640926 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.599 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -119.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.846719 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.205 local terms energy: -75.536270 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -134.108767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.108767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.108767 (E_RNA) where: Base-Base interactions energy: -74.316 where: short stacking energy: -45.031 Base-Backbone interact. energy: -0.873 local terms energy: -58.919547 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -10.063 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -115.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.300537 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.262 local terms energy: -58.447370 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -401.825914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.825914 (E_RNA) where: Base-Base interactions energy: -272.260 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.000 local terms energy: -129.565556 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -377.513557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.513557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513557 (E_RNA) where: Base-Base interactions energy: -251.344 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.002 local terms energy: -126.168041 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.111 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -388.711741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.711741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711741 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.811 local terms energy: -125.773967 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -315.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.777754 (E_RNA) where: Base-Base interactions energy: -210.633 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.638 local terms energy: -104.506836 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -26.376 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -303.643412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.643412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643412 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.125 local terms energy: -106.531919 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.080 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -278.159669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159669 (E_RNA) where: Base-Base interactions energy: -173.840 where: short stacking energy: -79.188 Base-Backbone interact. energy: -1.441 local terms energy: -102.879517 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -270.171801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.171801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.171801 (E_RNA) where: Base-Base interactions energy: -164.130 where: short stacking energy: -82.310 Base-Backbone interact. energy: 0.843 local terms energy: -106.885006 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -138.759550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.759550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759550 (E_RNA) where: Base-Base interactions energy: -65.019 where: short stacking energy: -32.960 Base-Backbone interact. energy: -1.322 local terms energy: -72.418370 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -118.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357728 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -46.492 Base-Backbone interact. energy: -0.289 local terms energy: -70.432046 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -108.942607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.942607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.942607 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.291 local terms energy: -57.078075 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -7.477 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -394.568156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.568156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.568156 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.591 local terms energy: -130.696859 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -386.746770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.746770 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.415 local terms energy: -120.115783 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -376.896962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.896962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.896962 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.001 local terms energy: -126.506607 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -321.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.709017 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -88.893 Base-Backbone interact. energy: 0.954 local terms energy: -115.677622 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.553 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -293.448645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.448645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.448645 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.607 local terms energy: -103.920882 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -275.182442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.182442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.182442 (E_RNA) where: Base-Base interactions energy: -184.793 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.545 local terms energy: -89.843900 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -26.592 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -273.250285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.250285 (E_RNA) where: Base-Base interactions energy: -176.208 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.006 local terms energy: -97.036429 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.596 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -179.121402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.121402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.121402 (E_RNA) where: Base-Base interactions energy: -98.382 where: short stacking energy: -44.164 Base-Backbone interact. energy: -0.672 local terms energy: -80.067264 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -119.107597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107597 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.628 local terms energy: -72.205800 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -114.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.001819 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.081 local terms energy: -73.131449 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -398.002768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.002768 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.005 local terms energy: -123.016526 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -388.131244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.131244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.131244 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.306 local terms energy: -117.604547 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -13.162 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -376.720264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.720264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.720264 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.009 local terms energy: -123.259209 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.243 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -313.491272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491272 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -90.262 Base-Backbone interact. energy: 0.882 local terms energy: -99.677872 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -300.608044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.608044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.608044 (E_RNA) where: Base-Base interactions energy: -193.211 where: short stacking energy: -77.271 Base-Backbone interact. energy: -1.161 local terms energy: -106.235804 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -282.286527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.286527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.286527 (E_RNA) where: Base-Base interactions energy: -183.169 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.204 local terms energy: -98.913943 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -23.460 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -265.886087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.886087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.886087 (E_RNA) where: Base-Base interactions energy: -176.145 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.825 local terms energy: -88.916353 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -177.695091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.695091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.695091 (E_RNA) where: Base-Base interactions energy: -101.875 where: short stacking energy: -54.076 Base-Backbone interact. energy: -1.319 local terms energy: -74.500773 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -5.830 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -113.371906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.371906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.371906 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -35.113 Base-Backbone interact. energy: -0.073 local terms energy: -74.727760 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.365373 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -37.986 Base-Backbone interact. energy: -0.746 local terms energy: -69.692486 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -383.779062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.779062 (E_RNA) where: Base-Base interactions energy: -259.870 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.011 local terms energy: -123.897721 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -374.408442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.408442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.408442 (E_RNA) where: Base-Base interactions energy: -251.373 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.075 local terms energy: -122.961009 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -377.103332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.103332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.103332 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.283 local terms energy: -117.404508 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -316.717079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717079 (E_RNA) where: Base-Base interactions energy: -200.626 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.008 local terms energy: -116.082908 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -286.398210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.398210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.398210 (E_RNA) where: Base-Base interactions energy: -186.097 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.706 local terms energy: -99.595103 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -24.010 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -270.665581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.665581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.665581 (E_RNA) where: Base-Base interactions energy: -166.084 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.046 local terms energy: -104.535755 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -282.995765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995765 (E_RNA) where: Base-Base interactions energy: -186.194 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.416 local terms energy: -96.386358 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -123.801355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.801355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.801355 (E_RNA) where: Base-Base interactions energy: -65.094 where: short stacking energy: -35.590 Base-Backbone interact. energy: -0.656 local terms energy: -58.051660 where: bonds (distance) C4'-P energy: -8.039 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -113.187901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.187901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.187901 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.148 local terms energy: -72.849519 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -110.589164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.589164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.589164 (E_RNA) where: Base-Base interactions energy: -40.333 where: short stacking energy: -32.692 Base-Backbone interact. energy: 0.118 local terms energy: -70.374380 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -392.169577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.169577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.169577 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -118.088 Base-Backbone interact. energy: -1.267 local terms energy: -116.176909 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -10.565 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -391.884475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.884475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.884475 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.009 local terms energy: -132.710714 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -363.549898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549898 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.197 local terms energy: -120.581675 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -314.622992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.622992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.622992 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.002 local terms energy: -109.378801 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -292.310054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.310054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.310054 (E_RNA) where: Base-Base interactions energy: -182.176 where: short stacking energy: -83.991 Base-Backbone interact. energy: -2.498 local terms energy: -107.636308 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -283.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.525589 (E_RNA) where: Base-Base interactions energy: -168.744 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.676 local terms energy: -114.105371 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -268.671618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.671618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.671618 (E_RNA) where: Base-Base interactions energy: -157.962 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.592 local terms energy: -110.117471 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -132.824459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.824459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.824459 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.258 local terms energy: -73.037303 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -119.275145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.275145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.275145 (E_RNA) where: Base-Base interactions energy: -36.359 where: short stacking energy: -34.890 Base-Backbone interact. energy: 2.588 local terms energy: -85.503975 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -8.795 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -109.559969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.559969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.559969 (E_RNA) where: Base-Base interactions energy: -32.810 where: short stacking energy: -22.087 Base-Backbone interact. energy: 0.511 local terms energy: -77.260554 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -398.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.153582 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.802 local terms energy: -126.422050 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -384.871355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.871355 (E_RNA) where: Base-Base interactions energy: -267.287 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.657 local terms energy: -116.927737 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -378.049093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.049093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.049093 (E_RNA) where: Base-Base interactions energy: -249.646 where: short stacking energy: -108.932 Base-Backbone interact. energy: -0.731 local terms energy: -127.672087 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -318.025441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.025441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.025441 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.834 local terms energy: -101.665216 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -26.630 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: 114 Temperature: 1.100000 Total energy: -267.230987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.230987 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -85.028 Base-Backbone interact. energy: -0.006 local terms energy: -96.201890 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -25.454 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: 114 Temperature: 1.150000 Total energy: -298.375154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.375154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.375154 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.425 local terms energy: -94.759797 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -263.149824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.149824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.149824 (E_RNA) where: Base-Base interactions energy: -168.542 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.164 local terms energy: -94.443760 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -122.676383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.676383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.676383 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.885 local terms energy: -73.197383 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: 3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -117.956726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.956726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.956726 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -43.043 Base-Backbone interact. energy: 0.915 local terms energy: -75.828300 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -6.093 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -106.949583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.949583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.949583 (E_RNA) where: Base-Base interactions energy: -40.429 where: short stacking energy: -28.952 Base-Backbone interact. energy: -1.928 local terms energy: -64.592682 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -389.527168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527168 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.064 local terms energy: -130.706001 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -385.068727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.068727 (E_RNA) where: Base-Base interactions energy: -261.801 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.088 local terms energy: -123.179538 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -33.219 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: 115 Temperature: 1.000000 Total energy: -380.329483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.329483 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.189 local terms energy: -119.311830 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -325.515023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.515023 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.030 local terms energy: -111.091955 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -305.637492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637492 (E_RNA) where: Base-Base interactions energy: -201.410 where: short stacking energy: -88.903 Base-Backbone interact. energy: 0.174 local terms energy: -104.401163 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -290.504026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.504026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.504026 (E_RNA) where: Base-Base interactions energy: -184.653 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.145 local terms energy: -105.706285 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -25.472 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -277.190394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.190394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.190394 (E_RNA) where: Base-Base interactions energy: -188.072 where: short stacking energy: -79.662 Base-Backbone interact. energy: -0.433 local terms energy: -88.686270 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -117.698251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.698251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.698251 (E_RNA) where: Base-Base interactions energy: -40.750 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.219 local terms energy: -76.728749 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -110.864312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.864312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.864312 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -34.290 Base-Backbone interact. energy: -0.094 local terms energy: -69.833731 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -103.695644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.695644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.695644 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -32.665 Base-Backbone interact. energy: -1.164 local terms energy: -67.862712 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -386.289683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.289683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289683 (E_RNA) where: Base-Base interactions energy: -266.326 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.002 local terms energy: -119.962223 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -392.567303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567303 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -124.617 Base-Backbone interact. energy: -0.005 local terms energy: -126.398909 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -332.482481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.482481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.482481 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.622 local terms energy: -108.096143 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -367.191005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.191005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.191005 (E_RNA) where: Base-Base interactions energy: -247.561 where: short stacking energy: -113.217 Base-Backbone interact. energy: -0.003 local terms energy: -119.627194 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -295.972874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.972874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.972874 (E_RNA) where: Base-Base interactions energy: -190.422 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.400 local terms energy: -105.151154 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -279.662870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.662870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662870 (E_RNA) where: Base-Base interactions energy: -184.370 where: short stacking energy: -87.637 Base-Backbone interact. energy: -0.270 local terms energy: -95.023154 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -309.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710740 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.059 local terms energy: -105.949336 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -26.228 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -127.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.663822 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.634 local terms energy: -75.264390 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -118.232909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232909 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -31.136 Base-Backbone interact. energy: 0.714 local terms energy: -71.668785 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -113.841762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.841762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.841762 (E_RNA) where: Base-Base interactions energy: -47.070 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.204 local terms energy: -66.567736 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -0.294 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -394.006161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.006161 (E_RNA) where: Base-Base interactions energy: -267.010 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.406 local terms energy: -126.590167 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -393.687804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.687804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687804 (E_RNA) where: Base-Base interactions energy: -271.259 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.860 local terms energy: -121.569479 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -343.433190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.433190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.433190 (E_RNA) where: Base-Base interactions energy: -232.105 where: short stacking energy: -97.820 Base-Backbone interact. energy: -1.042 local terms energy: -110.286365 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -21.840 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -364.222592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222592 (E_RNA) where: Base-Base interactions energy: -253.425 where: short stacking energy: -108.644 Base-Backbone interact. energy: 1.292 local terms energy: -112.089627 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -296.996884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.996884 (E_RNA) where: Base-Base interactions energy: -185.193 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.100 local terms energy: -111.703729 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -25.211 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: 117 Temperature: 1.150000 Total energy: -311.447170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.447170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.447170 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -88.418 Base-Backbone interact. energy: -0.105 local terms energy: -96.932784 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -253.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.173404 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.215 local terms energy: -96.759363 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -123.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.609241 (E_RNA) where: Base-Base interactions energy: -53.146 where: short stacking energy: -42.461 Base-Backbone interact. energy: 0.522 local terms energy: -70.985242 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -120.756207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.756207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.756207 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.361 local terms energy: -73.169135 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -117.974137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974137 (E_RNA) where: Base-Base interactions energy: -53.159 where: short stacking energy: -44.760 Base-Backbone interact. energy: -0.123 local terms energy: -64.692198 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.133 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -394.425156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.425156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.425156 (E_RNA) where: Base-Base interactions energy: -267.473 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.334 local terms energy: -126.618600 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -393.729972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.729972 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -119.094 Base-Backbone interact. energy: -1.086 local terms energy: -130.915259 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -387.640867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.640867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.640867 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.066 local terms energy: -128.722674 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.147 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -325.432843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.432843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432843 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.048 local terms energy: -97.846722 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -25.818 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -299.907233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.907233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.907233 (E_RNA) where: Base-Base interactions energy: -190.412 where: short stacking energy: -83.408 Base-Backbone interact. energy: -1.065 local terms energy: -108.429410 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -23.168 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -270.930253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.930253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.930253 (E_RNA) where: Base-Base interactions energy: -165.593 where: short stacking energy: -81.537 Base-Backbone interact. energy: -0.363 local terms energy: -104.973841 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -255.385174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.385174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.385174 (E_RNA) where: Base-Base interactions energy: -158.156 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.840 local terms energy: -96.389331 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.837 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -195.977509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.977509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.977509 (E_RNA) where: Base-Base interactions energy: -121.562 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.396 local terms energy: -74.020133 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -9.924 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -114.596909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.596909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.596909 (E_RNA) where: Base-Base interactions energy: -35.174 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.268 local terms energy: -79.155475 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -3.706 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: 118 Temperature: 1.350000 Total energy: -103.832757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.832757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.832757 (E_RNA) where: Base-Base interactions energy: -34.843 where: short stacking energy: -31.773 Base-Backbone interact. energy: -0.789 local terms energy: -68.201585 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -391.137713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137713 (E_RNA) where: Base-Base interactions energy: -265.659 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.044 local terms energy: -125.434538 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -391.909573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909573 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.001 local terms energy: -125.171993 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.962 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -375.958030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.958030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.958030 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.678 local terms energy: -126.392254 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -343.848150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.848150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.848150 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.131 local terms energy: -103.431139 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -27.394 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -321.074062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.074062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.074062 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -101.025 Base-Backbone interact. energy: -0.805 local terms energy: -108.343977 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -274.198070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.198070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.198070 (E_RNA) where: Base-Base interactions energy: -175.090 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.148 local terms energy: -98.960355 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -252.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.855848 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.867 local terms energy: -92.182457 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -209.552084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.552084 (E_RNA) where: Base-Base interactions energy: -122.906 where: short stacking energy: -54.076 Base-Backbone interact. energy: -1.020 local terms energy: -85.626293 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -9.618 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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -113.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.815268 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -35.334 Base-Backbone interact. energy: 0.002 local terms energy: -71.747521 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -110.789898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.789898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.789898 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.087 local terms energy: -70.031428 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.692090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692090 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.123 local terms energy: -121.002968 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -393.831591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.831591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.831591 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -116.093 Base-Backbone interact. energy: -1.526 local terms energy: -128.164830 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -378.862663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.862663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.862663 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -108.806 Base-Backbone interact. energy: -0.043 local terms energy: -122.783319 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -351.295709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.295709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.295709 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.158 local terms energy: -102.264458 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -28.262 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -319.314237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.314237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.314237 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.172 local terms energy: -98.845361 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -276.626906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.626906 (E_RNA) where: Base-Base interactions energy: -171.861 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.054 local terms energy: -104.712528 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -243.651369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.651369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.651369 (E_RNA) where: Base-Base interactions energy: -152.355 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.303 local terms energy: -90.993866 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -208.285537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.285537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.285537 (E_RNA) where: Base-Base interactions energy: -124.609 where: short stacking energy: -64.401 Base-Backbone interact. energy: -0.037 local terms energy: -83.639147 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -13.593 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: 120 Temperature: 1.300000 Total energy: -113.032399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.032399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.032399 (E_RNA) where: Base-Base interactions energy: -38.005 where: short stacking energy: -34.946 Base-Backbone interact. energy: 0.400 local terms energy: -75.427302 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -14.666 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: 120 Temperature: 1.350000 Total energy: -111.797766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.797766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.797766 (E_RNA) where: Base-Base interactions energy: -36.136 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.386 local terms energy: -75.275734 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -397.217643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.217643 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.091 local terms energy: -129.756042 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -377.327177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.327177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.327177 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -113.729 Base-Backbone interact. energy: 0.784 local terms energy: -115.640700 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -373.016113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.016113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.016113 (E_RNA) where: Base-Base interactions energy: -252.836 where: short stacking energy: -106.874 Base-Backbone interact. energy: -0.003 local terms energy: -120.177382 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -345.428274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.428274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.428274 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.323 local terms energy: -106.520596 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -340.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.824725 (E_RNA) where: Base-Base interactions energy: -235.597 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.581 local terms energy: -104.647372 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -27.884 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: 121 Temperature: 1.150000 Total energy: -281.089670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.089670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.089670 (E_RNA) where: Base-Base interactions energy: -182.026 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.515 local terms energy: -98.549509 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -22.111 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -261.099880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.099880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.099880 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.355 local terms energy: -94.902046 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -231.920100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.920100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.920100 (E_RNA) where: Base-Base interactions energy: -130.547 where: short stacking energy: -69.362 Base-Backbone interact. energy: 1.660 local terms energy: -103.032527 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -116.264611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264611 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.106 local terms energy: -71.285459 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -8.047 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: 121 Temperature: 1.350000 Total energy: -104.946430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.946430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946430 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -30.841 Base-Backbone interact. energy: 1.120 local terms energy: -66.464079 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -2.104 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -399.522938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.522938 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.606 local terms energy: -125.677608 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.275 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -390.032467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032467 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.318 local terms energy: -125.813212 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -36.064 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -378.789436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789436 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.021 local terms energy: -114.657474 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -326.442999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.442999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.442999 (E_RNA) where: Base-Base interactions energy: -224.689 where: short stacking energy: -88.149 Base-Backbone interact. energy: 0.317 local terms energy: -102.070536 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -23.663 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: 122 Temperature: 1.100000 Total energy: -316.654766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.654766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.654766 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -92.016 Base-Backbone interact. energy: -0.165 local terms energy: -105.845823 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -31.656 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -282.012959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.012959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.012959 (E_RNA) where: Base-Base interactions energy: -184.531 where: short stacking energy: -84.071 Base-Backbone interact. energy: 2.557 local terms energy: -100.038532 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -218.644896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.644896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.644896 (E_RNA) where: Base-Base interactions energy: -137.016 where: short stacking energy: -65.847 Base-Backbone interact. energy: 0.409 local terms energy: -82.037118 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -254.448602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.448602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.448602 (E_RNA) where: Base-Base interactions energy: -161.723 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.744 local terms energy: -91.981557 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -19.776 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -142.637878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.637878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.637878 (E_RNA) where: Base-Base interactions energy: -71.445 where: short stacking energy: -51.513 Base-Backbone interact. energy: -0.022 local terms energy: -71.171306 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -117.404947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.404947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.404947 (E_RNA) where: Base-Base interactions energy: -57.307 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.821 local terms energy: -59.276727 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -383.310495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.310495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.310495 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.004 local terms energy: -127.679045 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -386.487165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.487165 (E_RNA) where: Base-Base interactions energy: -259.661 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.016 local terms energy: -126.811021 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -377.136642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.136642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.136642 (E_RNA) where: Base-Base interactions energy: -256.319 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.321 local terms energy: -120.497012 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -333.826269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.826269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.826269 (E_RNA) where: Base-Base interactions energy: -230.784 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.159 local terms energy: -102.882802 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -346.313563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.313563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.313563 (E_RNA) where: Base-Base interactions energy: -240.720 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.049 local terms energy: -105.544676 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -290.734753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.734753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.734753 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.728 local terms energy: -109.201920 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -15.290 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -263.421643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.421643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421643 (E_RNA) where: Base-Base interactions energy: -172.000 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.041 local terms energy: -91.380543 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -220.352280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.352280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.352280 (E_RNA) where: Base-Base interactions energy: -135.750 where: short stacking energy: -58.455 Base-Backbone interact. energy: -1.531 local terms energy: -83.070817 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -13.659 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: 123 Temperature: 1.300000 Total energy: -110.723871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.723871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.723871 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.200 local terms energy: -67.768189 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -114.152086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.152086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.152086 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.453 local terms energy: -68.609324 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -8.674 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -396.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.808035 (E_RNA) where: Base-Base interactions energy: -273.519 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.379 local terms energy: -122.910163 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -394.526677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526677 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.013 local terms energy: -131.151304 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -347.162721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.162721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.162721 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.506 local terms energy: -101.870590 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -24.340 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -370.110376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.110376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.110376 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -108.621 Base-Backbone interact. energy: -1.364 local terms energy: -123.929442 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -35.603 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -322.722092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.722092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.722092 (E_RNA) where: Base-Base interactions energy: -217.171 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.051 local terms energy: -105.499994 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -29.694 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -283.232198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.232198 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -83.443 Base-Backbone interact. energy: -0.082 local terms energy: -107.117490 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -292.818153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.818153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.818153 (E_RNA) where: Base-Base interactions energy: -204.316 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.459 local terms energy: -88.043123 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -187.858786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.858786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.858786 (E_RNA) where: Base-Base interactions energy: -100.141 where: short stacking energy: -54.257 Base-Backbone interact. energy: -0.459 local terms energy: -87.259322 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -20.799 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -114.039838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.039838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.039838 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.313 local terms energy: -66.300225 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -108.046832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.046832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.046832 (E_RNA) where: Base-Base interactions energy: -30.153 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.020 local terms energy: -77.873643 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -9.388 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -390.032727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032727 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -117.441 Base-Backbone interact. energy: 0.389 local terms energy: -124.644776 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -379.535611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.535611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.535611 (E_RNA) where: Base-Base interactions energy: -257.437 where: short stacking energy: -112.062 Base-Backbone interact. energy: 0.784 local terms energy: -122.882654 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -361.065725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.065725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.065725 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -105.614 Base-Backbone interact. energy: -0.236 local terms energy: -106.442406 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -366.177582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177582 (E_RNA) where: Base-Base interactions energy: -246.657 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.064 local terms energy: -119.456758 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.442 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -321.260797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.260797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.260797 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.020 local terms energy: -104.327532 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -273.022929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.022929 (E_RNA) where: Base-Base interactions energy: -173.590 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.850 local terms energy: -98.583451 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -264.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.287328 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.490 local terms energy: -84.622334 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -183.618105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.618105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.618105 (E_RNA) where: Base-Base interactions energy: -99.791 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.200 local terms energy: -83.626598 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -127.138923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.138923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.138923 (E_RNA) where: Base-Base interactions energy: -60.110 where: short stacking energy: -48.317 Base-Backbone interact. energy: 0.519 local terms energy: -67.547817 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -98.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.307672 (E_RNA) where: Base-Base interactions energy: -25.013 where: short stacking energy: -23.298 Base-Backbone interact. energy: 0.859 local terms energy: -74.152946 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -396.593508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.593508 (E_RNA) where: Base-Base interactions energy: -268.194 where: short stacking energy: -113.582 Base-Backbone interact. energy: -1.386 local terms energy: -127.013502 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -385.167009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.167009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167009 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.106 local terms energy: -116.188742 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -382.037361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.037361 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.037 local terms energy: -125.335945 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -352.295173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.295173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.295173 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.773 local terms energy: -116.760139 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -286.764824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.764824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.764824 (E_RNA) where: Base-Base interactions energy: -193.563 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.224 local terms energy: -92.977922 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -297.175994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.175994 (E_RNA) where: Base-Base interactions energy: -203.937 where: short stacking energy: -86.729 Base-Backbone interact. energy: 1.212 local terms energy: -94.451170 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -24.815 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -269.163628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.163628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.163628 (E_RNA) where: Base-Base interactions energy: -171.683 where: short stacking energy: -74.046 Base-Backbone interact. energy: 0.524 local terms energy: -98.003982 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.621 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -177.827072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.827072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.827072 (E_RNA) where: Base-Base interactions energy: -98.344 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.176 local terms energy: -79.306989 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -119.969813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.969813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.969813 (E_RNA) where: Base-Base interactions energy: -41.256 where: short stacking energy: -42.085 Base-Backbone interact. energy: -0.299 local terms energy: -78.414918 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -109.264945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264945 (E_RNA) where: Base-Base interactions energy: -29.168 where: short stacking energy: -29.042 Base-Backbone interact. energy: -0.243 local terms energy: -79.853794 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -393.725439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.725439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.725439 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.028 local terms energy: -131.751731 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -383.758137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.758137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.758137 (E_RNA) where: Base-Base interactions energy: -271.647 where: short stacking energy: -124.822 Base-Backbone interact. energy: 1.096 local terms energy: -113.206377 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -32.522 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -373.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.717645 (E_RNA) where: Base-Base interactions energy: -250.118 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.061 local terms energy: -123.539262 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -39.601 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: 127 Temperature: 1.050000 Total energy: -337.729322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.729322 (E_RNA) where: Base-Base interactions energy: -235.771 where: short stacking energy: -84.645 Base-Backbone interact. energy: 0.655 local terms energy: -102.613353 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -342.905447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905447 (E_RNA) where: Base-Base interactions energy: -226.413 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.444 local terms energy: -116.049175 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -302.931799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.931799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.931799 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -88.042 Base-Backbone interact. energy: 1.293 local terms energy: -93.281216 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -19.422 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: 127 Temperature: 1.200000 Total energy: -257.189277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.189277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.189277 (E_RNA) where: Base-Base interactions energy: -147.985 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.225 local terms energy: -108.979669 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -184.452745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.452745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.452745 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.970 local terms energy: -69.955244 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -119.513335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.513335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.513335 (E_RNA) where: Base-Base interactions energy: -49.895 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.305 local terms energy: -69.312835 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -104.391431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.391431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.391431 (E_RNA) where: Base-Base interactions energy: -28.771 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.384 local terms energy: -75.236317 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -388.695154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.695154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.695154 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.007 local terms energy: -121.801753 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -392.337451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.337451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337451 (E_RNA) where: Base-Base interactions energy: -272.218 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.008 local terms energy: -120.111622 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -371.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.375231 (E_RNA) where: Base-Base interactions energy: -253.929 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.306 local terms energy: -117.140531 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -339.871721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871721 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.366 local terms energy: -109.518293 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -26.852 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -319.472168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.472168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472168 (E_RNA) where: Base-Base interactions energy: -210.652 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.002 local terms energy: -108.818156 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -373.999822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.999822 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.001 local terms energy: -119.169967 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -258.659321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.659321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.659321 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.124 local terms energy: -96.742378 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -184.536722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.536722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.536722 (E_RNA) where: Base-Base interactions energy: -102.068 where: short stacking energy: -52.117 Base-Backbone interact. energy: -0.644 local terms energy: -81.824652 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.996 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -105.282221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.282221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.282221 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.415 local terms energy: -64.215950 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -104.770383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.770383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.770383 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.308 local terms energy: -67.166401 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -397.734788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.734788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.734788 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -125.104 Base-Backbone interact. energy: -0.312 local terms energy: -126.033800 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -396.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.267563 (E_RNA) where: Base-Base interactions energy: -273.756 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.037 local terms energy: -122.474718 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -388.830014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.830014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.830014 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.598 local terms energy: -125.214261 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -344.794694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794694 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -99.988 Base-Backbone interact. energy: -1.046 local terms energy: -108.200470 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -323.244784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.244784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.244784 (E_RNA) where: Base-Base interactions energy: -211.562 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.570 local terms energy: -111.112010 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -26.232 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -348.655736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.655736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.655736 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.004 local terms energy: -98.232362 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -250.750371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750371 (E_RNA) where: Base-Base interactions energy: -164.379 where: short stacking energy: -70.505 Base-Backbone interact. energy: 1.408 local terms energy: -87.779725 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -175.214039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.214039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.214039 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.214 local terms energy: -81.711577 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -6.262 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: 129 Temperature: 1.300000 Total energy: -112.801936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.801936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.801936 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -39.908 Base-Backbone interact. energy: -0.261 local terms energy: -72.632404 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -103.762674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.762674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.762674 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.092 local terms energy: -57.895515 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -394.295659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.295659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.295659 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.396 local terms energy: -132.194150 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -386.328314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.328314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.328314 (E_RNA) where: Base-Base interactions energy: -258.349 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.096 local terms energy: -127.883783 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -377.597538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.597538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597538 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.009 local terms energy: -122.128954 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -18.930 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: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -349.338012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.338012 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.613 local terms energy: -113.292895 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -346.325518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.325518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.325518 (E_RNA) where: Base-Base interactions energy: -227.043 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.023 local terms energy: -119.259830 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -292.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.601338 (E_RNA) where: Base-Base interactions energy: -192.576 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.072 local terms energy: -99.953419 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -26.366 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -260.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.199618 (E_RNA) where: Base-Base interactions energy: -169.153 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.351 local terms energy: -90.696223 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -131.074042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.074042 (E_RNA) where: Base-Base interactions energy: -62.305 where: short stacking energy: -24.108 Base-Backbone interact. energy: -0.412 local terms energy: -68.357172 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -113.095843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.095843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.095843 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -28.638 Base-Backbone interact. energy: -0.375 local terms energy: -72.265826 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 4.702 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -110.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.586551 (E_RNA) where: Base-Base interactions energy: -47.405 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.482 local terms energy: -62.699990 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -392.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.231436 (E_RNA) where: Base-Base interactions energy: -271.388 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.213 local terms energy: -120.629979 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -39.336 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: 131 Temperature: 0.950000 Total energy: -388.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.420382 (E_RNA) where: Base-Base interactions energy: -258.723 where: short stacking energy: -117.653 Base-Backbone interact. energy: -0.002 local terms energy: -129.695722 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -379.136747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.136747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.136747 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.241 local terms energy: -120.216168 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -372.208025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.208025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.208025 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.822 local terms energy: -113.703018 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -325.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.972141 (E_RNA) where: Base-Base interactions energy: -223.683 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.745 local terms energy: -101.544121 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.534 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -309.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.724356 (E_RNA) where: Base-Base interactions energy: -212.431 where: short stacking energy: -93.625 Base-Backbone interact. energy: 0.174 local terms energy: -97.467455 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -263.335959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.335959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.335959 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.273 local terms energy: -79.895989 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -133.046181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.046181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.046181 (E_RNA) where: Base-Base interactions energy: -63.673 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.483 local terms energy: -68.889715 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -118.763346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.763346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.763346 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -42.677 Base-Backbone interact. energy: 1.294 local terms energy: -73.273387 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -102.980609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.980609 (E_RNA) where: Base-Base interactions energy: -42.985 where: short stacking energy: -19.020 Base-Backbone interact. energy: -0.180 local terms energy: -59.815429 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -381.895522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895522 (E_RNA) where: Base-Base interactions energy: -260.465 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.108 local terms energy: -121.321757 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -390.841818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.841818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.841818 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.020 local terms energy: -130.399875 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -377.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.398532 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.107 local terms energy: -119.224124 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -366.555602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.555602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.555602 (E_RNA) where: Base-Base interactions energy: -250.218 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.293 local terms energy: -116.044463 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -17.565 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -337.672895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.672895 (E_RNA) where: Base-Base interactions energy: -227.851 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.483 local terms energy: -109.338693 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -274.201527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.201527 (E_RNA) where: Base-Base interactions energy: -184.983 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.290 local terms energy: -88.928738 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -241.843439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.843439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.843439 (E_RNA) where: Base-Base interactions energy: -152.620 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.290 local terms energy: -88.933522 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -126.946292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.946292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.946292 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.609 local terms energy: -74.141421 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -126.879587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.879587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.879587 (E_RNA) where: Base-Base interactions energy: -61.809 where: short stacking energy: -40.233 Base-Backbone interact. energy: -0.484 local terms energy: -64.586087 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -120.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.469666 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -40.892 Base-Backbone interact. energy: -0.717 local terms energy: -68.958339 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -397.582868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.582868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.582868 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.004 local terms energy: -122.709647 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -382.004137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.004137 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.122 local terms energy: -120.538749 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -380.203114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.203114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.203114 (E_RNA) where: Base-Base interactions energy: -260.792 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.141 local terms energy: -119.270394 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -36.789 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -368.150053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.150053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.150053 (E_RNA) where: Base-Base interactions energy: -248.363 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.028 local terms energy: -119.758085 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -334.474702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.474702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.474702 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.107 local terms energy: -109.300569 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -278.425657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.425657 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.030 local terms energy: -110.070758 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.073 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -306.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.933834 (E_RNA) where: Base-Base interactions energy: -201.745 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.001 local terms energy: -105.187674 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -127.037353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.037353 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.292 local terms energy: -77.851707 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -8.671 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -110.286108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.286108 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.169 local terms energy: -69.566493 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -103.767529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.767529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.767529 (E_RNA) where: Base-Base interactions energy: -32.357 where: short stacking energy: -32.357 Base-Backbone interact. energy: 0.301 local terms energy: -71.712134 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -387.084138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.084138 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -108.112 Base-Backbone interact. energy: -1.129 local terms energy: -117.661378 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.244 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -383.407974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.407974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.407974 (E_RNA) where: Base-Base interactions energy: -265.047 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.303 local terms energy: -118.058286 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -383.096733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.096733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.096733 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.227 local terms energy: -125.230540 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -377.194140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.194140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.194140 (E_RNA) where: Base-Base interactions energy: -258.799 where: short stacking energy: -109.328 Base-Backbone interact. energy: 0.065 local terms energy: -118.459724 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -18.444 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -322.521701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.521701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.521701 (E_RNA) where: Base-Base interactions energy: -211.982 where: short stacking energy: -85.416 Base-Backbone interact. energy: -0.138 local terms energy: -110.401320 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.312 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -272.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.888063 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.686 local terms energy: -97.497796 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -298.551705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.551705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.551705 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -84.560 Base-Backbone interact. energy: -1.093 local terms energy: -102.383661 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -23.835 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: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -118.233973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.233973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.233973 (E_RNA) where: Base-Base interactions energy: -44.503 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.225 local terms energy: -73.505587 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -118.387783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.387783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.387783 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.104 local terms energy: -79.891931 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -95.425171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.425171 (E_RNA) where: Base-Base interactions energy: -39.741 where: short stacking energy: -32.738 Base-Backbone interact. energy: 3.087 local terms energy: -58.771387 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -398.967032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.967032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.967032 (E_RNA) where: Base-Base interactions energy: -271.182 where: short stacking energy: -117.738 Base-Backbone interact. energy: 0.011 local terms energy: -127.796207 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.357 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -385.211250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.211250 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.561 local terms energy: -122.334362 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -34.459 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -384.935520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.935520 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.238 local terms energy: -126.208085 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -371.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.312026 (E_RNA) where: Base-Base interactions energy: -251.116 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.155 local terms energy: -120.040993 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -312.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.307512 (E_RNA) where: Base-Base interactions energy: -216.708 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.286 local terms energy: -95.314016 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -290.465392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.465392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.465392 (E_RNA) where: Base-Base interactions energy: -195.026 where: short stacking energy: -84.105 Base-Backbone interact. energy: -0.276 local terms energy: -95.163781 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -25.008 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -257.061650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.061650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.061650 (E_RNA) where: Base-Base interactions energy: -166.148 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.226 local terms energy: -90.687475 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -125.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.042060 (E_RNA) where: Base-Base interactions energy: -45.327 where: short stacking energy: -44.289 Base-Backbone interact. energy: 0.920 local terms energy: -80.634724 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -9.104 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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -117.392651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.392651 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -34.187 Base-Backbone interact. energy: 0.896 local terms energy: -72.196580 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 1.532 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: 135 Temperature: 1.350000 Total energy: -114.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.270298 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.251 local terms energy: -57.471154 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -1.685 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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -394.839462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.839462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.839462 (E_RNA) where: Base-Base interactions energy: -279.825 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.321 local terms energy: -114.693668 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -35.131 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -385.338344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.338344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.338344 (E_RNA) where: Base-Base interactions energy: -261.295 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.084 local terms energy: -123.958968 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -381.650458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.650458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.650458 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.000 local terms energy: -126.727444 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.234 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -374.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.812613 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -112.710 Base-Backbone interact. energy: -1.446 local terms energy: -121.256553 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.947 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -307.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.577876 (E_RNA) where: Base-Base interactions energy: -201.421 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.244 local terms energy: -105.912696 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -308.684639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.684639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.684639 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.729 local terms energy: -95.897870 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -25.143 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -271.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.547141 (E_RNA) where: Base-Base interactions energy: -173.894 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.323 local terms energy: -97.329673 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -134.917159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.917159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.917159 (E_RNA) where: Base-Base interactions energy: -57.915 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.310 local terms energy: -76.692323 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -14.291 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: 136 Temperature: 1.300000 Total energy: -105.197090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.197090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.197090 (E_RNA) where: Base-Base interactions energy: -42.065 where: short stacking energy: -31.689 Base-Backbone interact. energy: 0.422 local terms energy: -63.553972 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: 3.912 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -124.095664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.095664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.095664 (E_RNA) where: Base-Base interactions energy: -49.790 where: short stacking energy: -41.189 Base-Backbone interact. energy: 0.292 local terms energy: -74.597587 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -6.338 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -392.017427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.017427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.017427 (E_RNA) where: Base-Base interactions energy: -264.109 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.019 local terms energy: -127.888853 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -391.823413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.823413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823413 (E_RNA) where: Base-Base interactions energy: -273.006 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.013 local terms energy: -118.805069 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -37.432 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -382.001362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.001362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.001362 (E_RNA) where: Base-Base interactions energy: -261.923 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.020 local terms energy: -120.058584 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -362.526546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.526546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.526546 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.094 local terms energy: -119.894864 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -315.052169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.052169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.052169 (E_RNA) where: Base-Base interactions energy: -208.088 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.120 local terms energy: -106.844733 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -316.579768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.579768 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -88.423 Base-Backbone interact. energy: -1.369 local terms energy: -109.102946 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -21.585 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -255.969750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.969750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.969750 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -76.264 Base-Backbone interact. energy: -1.020 local terms energy: -94.251918 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -19.146 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -139.891732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.891732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.891732 (E_RNA) where: Base-Base interactions energy: -59.831 where: short stacking energy: -47.683 Base-Backbone interact. energy: -0.036 local terms energy: -80.024752 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -12.076 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -110.113665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.113665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.113665 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -30.148 Base-Backbone interact. energy: -0.607 local terms energy: -71.994754 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -99.259915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.259915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259915 (E_RNA) where: Base-Base interactions energy: -25.245 where: short stacking energy: -23.508 Base-Backbone interact. energy: -0.182 local terms energy: -73.832995 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: 6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -387.230494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.230494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.230494 (E_RNA) where: Base-Base interactions energy: -256.266 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.429 local terms energy: -130.535177 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -378.764870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.764870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.764870 (E_RNA) where: Base-Base interactions energy: -256.872 where: short stacking energy: -111.827 Base-Backbone interact. energy: -0.361 local terms energy: -121.532237 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -386.294978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.294978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.294978 (E_RNA) where: Base-Base interactions energy: -260.543 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.469 local terms energy: -125.283431 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.473 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -365.679071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.679071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.679071 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.529 local terms energy: -116.296548 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -340.304101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.304101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.304101 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -97.209 Base-Backbone interact. energy: -0.218 local terms energy: -114.953838 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -14.873 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -291.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743814 (E_RNA) where: Base-Base interactions energy: -193.115 where: short stacking energy: -79.968 Base-Backbone interact. energy: 0.169 local terms energy: -98.797347 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -24.334 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -253.845261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.845261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.845261 (E_RNA) where: Base-Base interactions energy: -155.363 where: short stacking energy: -70.098 Base-Backbone interact. energy: -0.635 local terms energy: -97.847332 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -125.104585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.104585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.104585 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -44.939 Base-Backbone interact. energy: -0.419 local terms energy: -69.954541 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -121.885053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.885053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.885053 (E_RNA) where: Base-Base interactions energy: -42.975 where: short stacking energy: -40.906 Base-Backbone interact. energy: 0.052 local terms energy: -78.962006 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -115.439434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439434 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -49.920 Base-Backbone interact. energy: 0.748 local terms energy: -65.143787 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -8.076 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -398.533854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.533854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.533854 (E_RNA) where: Base-Base interactions energy: -274.152 where: short stacking energy: -119.819 Base-Backbone interact. energy: 2.148 local terms energy: -126.529506 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.125 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -391.212755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.212755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.212755 (E_RNA) where: Base-Base interactions energy: -269.170 where: short stacking energy: -119.924 Base-Backbone interact. energy: 0.543 local terms energy: -122.586147 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -368.899885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.899885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.899885 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.049 local terms energy: -121.760925 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -375.517012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.517012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517012 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -115.096 Base-Backbone interact. energy: -0.453 local terms energy: -122.216410 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.806 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: 139 Temperature: 1.100000 Total energy: -339.053220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.053220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.053220 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -87.366 Base-Backbone interact. energy: 0.324 local terms energy: -112.857416 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -271.909420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.909420 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.871 local terms energy: -90.863038 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -237.832294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.832294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.832294 (E_RNA) where: Base-Base interactions energy: -144.210 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.345 local terms energy: -93.277026 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -17.038 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -126.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.793682 (E_RNA) where: Base-Base interactions energy: -56.872 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.178 local terms energy: -69.744141 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -114.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.729349 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.062 local terms energy: -69.803592 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -114.103284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.103284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.103284 (E_RNA) where: Base-Base interactions energy: -46.992 where: short stacking energy: -43.579 Base-Backbone interact. energy: 1.614 local terms energy: -68.725165 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -0.888 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -393.380592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.380592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380592 (E_RNA) where: Base-Base interactions energy: -265.182 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.874 local terms energy: -127.324222 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -382.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.717423 (E_RNA) where: Base-Base interactions energy: -262.620 where: short stacking energy: -116.464 Base-Backbone interact. energy: 0.924 local terms energy: -121.020915 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -377.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.782329 (E_RNA) where: Base-Base interactions energy: -244.999 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.010 local terms energy: -132.773533 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -363.635398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.635398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.635398 (E_RNA) where: Base-Base interactions energy: -248.453 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.097 local terms energy: -115.085538 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -331.213442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.213442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.213442 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.714 local terms energy: -97.234830 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -249.984283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.984283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.984283 (E_RNA) where: Base-Base interactions energy: -148.496 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.164 local terms energy: -101.323873 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -274.972111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.972111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.972111 (E_RNA) where: Base-Base interactions energy: -170.839 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.127 local terms energy: -104.005946 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -23.501 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -123.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.740796 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -40.297 Base-Backbone interact. energy: -0.711 local terms energy: -74.838369 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -106.245313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.245313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.245313 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.326 local terms energy: -71.196030 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -115.497796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.497796 (E_RNA) where: Base-Base interactions energy: -42.391 where: short stacking energy: -39.348 Base-Backbone interact. energy: -0.337 local terms energy: -72.770092 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -394.979565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.979565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.979565 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.004 local terms energy: -127.972842 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -388.573211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.573211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573211 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -113.464 Base-Backbone interact. energy: -1.627 local terms energy: -124.000411 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.115 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -379.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.417897 (E_RNA) where: Base-Base interactions energy: -258.538 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.003 local terms energy: -120.877029 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.195 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -342.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.517921 (E_RNA) where: Base-Base interactions energy: -237.389 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.080 local terms energy: -105.049620 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -347.808476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.808476 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.343 local terms energy: -104.554864 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.615 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -274.879567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.879567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879567 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -79.147 Base-Backbone interact. energy: -1.173 local terms energy: -94.104630 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -258.133701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.133701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.133701 (E_RNA) where: Base-Base interactions energy: -164.616 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.649 local terms energy: -92.869433 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -19.995 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -117.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.505337 (E_RNA) where: Base-Base interactions energy: -46.770 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.060 local terms energy: -70.674734 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -6.335 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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -114.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.162337 (E_RNA) where: Base-Base interactions energy: -53.249 where: short stacking energy: -36.221 Base-Backbone interact. energy: 1.202 local terms energy: -62.115011 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -124.490129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.490129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.490129 (E_RNA) where: Base-Base interactions energy: -51.072 where: short stacking energy: -35.885 Base-Backbone interact. energy: -0.280 local terms energy: -73.138389 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -5.001 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -393.528262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528262 (E_RNA) where: Base-Base interactions energy: -266.135 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.040 local terms energy: -127.353782 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -371.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931025 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.051 local terms energy: -118.001191 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.254 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -376.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.312519 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.016 local terms energy: -125.295776 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -17.070 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -348.671752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.671752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.671752 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -95.579 Base-Backbone interact. energy: 2.330 local terms energy: -98.089999 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -358.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.298082 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.011 local terms energy: -101.512462 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -269.726069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.726069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726069 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.184 local terms energy: -98.697044 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -270.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.215099 (E_RNA) where: Base-Base interactions energy: -173.672 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.714 local terms energy: -95.829418 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.928 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -135.779108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.779108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.779108 (E_RNA) where: Base-Base interactions energy: -60.551 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.216 local terms energy: -75.011952 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -12.628 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -112.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.221540 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.958 local terms energy: -64.997177 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -99.242741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.242741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.242741 (E_RNA) where: Base-Base interactions energy: -29.368 where: short stacking energy: -29.368 Base-Backbone interact. energy: -0.760 local terms energy: -69.115244 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: 2.192 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -391.465771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.465771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465771 (E_RNA) where: Base-Base interactions energy: -267.556 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.029 local terms energy: -123.881399 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.372 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -379.406622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.406622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.406622 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -120.115 Base-Backbone interact. energy: -2.580 local terms energy: -117.807460 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -383.254700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.254700 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.650 local terms energy: -124.953685 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -373.937038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.937038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937038 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.433 local terms energy: -115.824634 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -342.099786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.099786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.099786 (E_RNA) where: Base-Base interactions energy: -226.822 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.469 local terms energy: -114.808610 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -293.794686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.794686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.794686 (E_RNA) where: Base-Base interactions energy: -182.355 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.103 local terms energy: -111.336502 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -23.350 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: 143 Temperature: 1.200000 Total energy: -260.888911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.888911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.888911 (E_RNA) where: Base-Base interactions energy: -180.024 where: short stacking energy: -70.852 Base-Backbone interact. energy: 1.219 local terms energy: -82.083625 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -13.708 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -136.080749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.080749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.080749 (E_RNA) where: Base-Base interactions energy: -57.508 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.529 local terms energy: -78.043456 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -113.650036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.650036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.650036 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.423 local terms energy: -63.199339 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -0.400 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -109.918036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.918036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.918036 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -25.022 Base-Backbone interact. energy: -0.148 local terms energy: -73.084609 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -400.054631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.054631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054631 (E_RNA) where: Base-Base interactions energy: -267.531 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.002 local terms energy: -132.521174 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -377.851697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.851697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.851697 (E_RNA) where: Base-Base interactions energy: -250.186 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.164 local terms energy: -127.502048 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.767 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -369.288207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.288207 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.154 local terms energy: -123.246903 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -29.673 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -368.940633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.940633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.940633 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.104 local terms energy: -112.832251 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -328.985402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.985402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.985402 (E_RNA) where: Base-Base interactions energy: -225.298 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.115 local terms energy: -103.572847 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -30.955 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: 144 Temperature: 1.150000 Total energy: -280.903679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.903679 (E_RNA) where: Base-Base interactions energy: -181.709 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.130 local terms energy: -99.065390 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -284.983872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.983872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.983872 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.157 local terms energy: -97.640723 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -129.426685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.426685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.426685 (E_RNA) where: Base-Base interactions energy: -42.718 where: short stacking energy: -42.402 Base-Backbone interact. energy: 1.394 local terms energy: -88.103035 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -119.214819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214819 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.243 local terms energy: -72.870326 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -1.969 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: 144 Temperature: 1.350000 Total energy: -115.750068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.750068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.750068 (E_RNA) where: Base-Base interactions energy: -41.933 where: short stacking energy: -40.714 Base-Backbone interact. energy: -0.108 local terms energy: -73.708294 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -13.872 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -395.085588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.085588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.085588 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.281 local terms energy: -129.939937 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -21.475 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: 145 Temperature: 0.950000 Total energy: -377.417502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.417502 (E_RNA) where: Base-Base interactions energy: -254.807 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.020 local terms energy: -122.590111 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -378.846087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.846087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.846087 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.002 local terms energy: -114.287214 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -361.341391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341391 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.097 local terms energy: -111.183042 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -329.683204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.683204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.683204 (E_RNA) where: Base-Base interactions energy: -218.717 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.130 local terms energy: -110.835753 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -289.992683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992683 (E_RNA) where: Base-Base interactions energy: -190.659 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.104 local terms energy: -99.229684 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -256.414985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.414985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.414985 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.557 local terms energy: -88.819448 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -16.725 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: 145 Temperature: 1.250000 Total energy: -126.833535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.833535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.833535 (E_RNA) where: Base-Base interactions energy: -49.076 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.350 local terms energy: -77.407061 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -115.337779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.337779 (E_RNA) where: Base-Base interactions energy: -41.404 where: short stacking energy: -37.065 Base-Backbone interact. energy: -0.886 local terms energy: -73.048104 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -106.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.253670 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -28.567 Base-Backbone interact. energy: -0.230 local terms energy: -77.426366 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -0.514 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -389.995487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.995487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.995487 (E_RNA) where: Base-Base interactions energy: -268.504 where: short stacking energy: -116.716 Base-Backbone interact. energy: -1.302 local terms energy: -120.189668 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -391.293547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.293547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.293547 (E_RNA) where: Base-Base interactions energy: -273.171 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.183 local terms energy: -117.939705 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -384.170397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.170397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.170397 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.012 local terms energy: -114.555589 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -33.276 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -365.779919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.779919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.779919 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -110.262 Base-Backbone interact. energy: -0.989 local terms energy: -106.453430 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -342.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445276 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.016 local terms energy: -109.188759 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -30.233 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -313.686590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.686590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.686590 (E_RNA) where: Base-Base interactions energy: -207.774 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.375 local terms energy: -105.537291 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -259.393228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.393228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.393228 (E_RNA) where: Base-Base interactions energy: -163.714 where: short stacking energy: -73.471 Base-Backbone interact. energy: -0.021 local terms energy: -95.658188 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -142.443387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.443387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.443387 (E_RNA) where: Base-Base interactions energy: -67.613 where: short stacking energy: -47.599 Base-Backbone interact. energy: -0.107 local terms energy: -74.722593 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -4.717 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -104.750979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.750979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750979 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -32.363 Base-Backbone interact. energy: -0.453 local terms energy: -63.641978 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: 4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -104.387731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.387731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.387731 (E_RNA) where: Base-Base interactions energy: -34.207 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.360 local terms energy: -69.820996 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -393.298909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.298909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298909 (E_RNA) where: Base-Base interactions energy: -263.922 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.196 local terms energy: -129.180570 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -374.647073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647073 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.015 local terms energy: -117.567952 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -376.107643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.107643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107643 (E_RNA) where: Base-Base interactions energy: -255.307 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.010 local terms energy: -120.790454 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -20.566 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -346.376154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.376154 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -93.214 Base-Backbone interact. energy: -0.659 local terms energy: -102.609846 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -353.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.162178 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -99.636 Base-Backbone interact. energy: -0.055 local terms energy: -107.641124 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -314.853536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.853536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.853536 (E_RNA) where: Base-Base interactions energy: -204.468 where: short stacking energy: -88.965 Base-Backbone interact. energy: 1.052 local terms energy: -111.437086 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -29.892 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -257.346448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.346448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.346448 (E_RNA) where: Base-Base interactions energy: -162.764 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.693 local terms energy: -93.890216 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -128.690406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.690406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.690406 (E_RNA) where: Base-Base interactions energy: -52.412 where: short stacking energy: -44.754 Base-Backbone interact. energy: -0.175 local terms energy: -76.103333 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -9.577 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: 147 Temperature: 1.300000 Total energy: -125.056673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.056673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.056673 (E_RNA) where: Base-Base interactions energy: -46.988 where: short stacking energy: -43.125 Base-Backbone interact. energy: -1.973 local terms energy: -76.095774 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -102.078662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.078662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.078662 (E_RNA) where: Base-Base interactions energy: -37.650 where: short stacking energy: -35.295 Base-Backbone interact. energy: -0.476 local terms energy: -63.952802 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: 0.563 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -389.379589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.379589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.379589 (E_RNA) where: Base-Base interactions energy: -258.383 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.483 local terms energy: -130.513387 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -382.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903058 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.886 local terms energy: -119.920552 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -371.762750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.762750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.762750 (E_RNA) where: Base-Base interactions energy: -254.541 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.000 local terms energy: -117.221944 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -339.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.189654 (E_RNA) where: Base-Base interactions energy: -236.232 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.459 local terms energy: -102.499028 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -356.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854523 (E_RNA) where: Base-Base interactions energy: -235.880 where: short stacking energy: -109.855 Base-Backbone interact. energy: -1.562 local terms energy: -119.412513 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -307.043780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.043780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.043780 (E_RNA) where: Base-Base interactions energy: -200.800 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.536 local terms energy: -105.707991 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -266.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.281050 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.427 local terms energy: -102.352818 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -124.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.451141 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -44.223 Base-Backbone interact. energy: -0.314 local terms energy: -73.664398 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -118.071295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.071295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.071295 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -29.685 Base-Backbone interact. energy: -0.851 local terms energy: -79.355002 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -116.798832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.798832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.798832 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -27.615 Base-Backbone interact. energy: -0.834 local terms energy: -78.553516 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -386.362022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.362022 (E_RNA) where: Base-Base interactions energy: -262.700 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.472 local terms energy: -123.190318 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -386.706113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.706113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.706113 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.591 local terms energy: -128.637780 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -397.577320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.577320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.577320 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -127.012 Base-Backbone interact. energy: 3.387 local terms energy: -129.423742 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -366.776274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.776274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.776274 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.014 local terms energy: -117.424564 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -335.833013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.833013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.833013 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -92.482 Base-Backbone interact. energy: 2.064 local terms energy: -106.732508 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -270.909169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.909169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.909169 (E_RNA) where: Base-Base interactions energy: -175.083 where: short stacking energy: -75.214 Base-Backbone interact. energy: -0.327 local terms energy: -95.499814 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -19.884 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -294.013145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.013145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.013145 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.040 local terms energy: -102.465078 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -28.938 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -137.028628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.028628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.028628 (E_RNA) where: Base-Base interactions energy: -59.694 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.158 local terms energy: -77.175793 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -4.280 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -110.193627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.193627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.193627 (E_RNA) where: Base-Base interactions energy: -30.216 where: short stacking energy: -30.168 Base-Backbone interact. energy: -0.103 local terms energy: -79.874391 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -113.387874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.387874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.387874 (E_RNA) where: Base-Base interactions energy: -34.296 where: short stacking energy: -27.443 Base-Backbone interact. energy: 0.375 local terms energy: -79.466375 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -1.430 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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -397.116698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.116698 (E_RNA) where: Base-Base interactions energy: -272.427 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.005 local terms energy: -124.684276 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -399.525649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.525649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.525649 (E_RNA) where: Base-Base interactions energy: -269.557 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.042 local terms energy: -129.926819 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -383.708083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.708083 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.430 local terms energy: -124.716298 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -368.808570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808570 (E_RNA) where: Base-Base interactions energy: -256.364 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.486 local terms energy: -111.958175 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -345.371007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.371007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.371007 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.388 local terms energy: -105.991156 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -292.973280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.973280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.973280 (E_RNA) where: Base-Base interactions energy: -184.655 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.108 local terms energy: -108.210939 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.145 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -289.553734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.553734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.553734 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.218 local terms energy: -104.574996 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.105 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -123.859072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.859072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.859072 (E_RNA) where: Base-Base interactions energy: -52.183 where: short stacking energy: -41.317 Base-Backbone interact. energy: -0.295 local terms energy: -71.380480 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -119.619663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.619663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.619663 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.867 local terms energy: -74.578980 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -110.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.078642 (E_RNA) where: Base-Base interactions energy: -45.552 where: short stacking energy: -42.008 Base-Backbone interact. energy: -0.563 local terms energy: -63.964240 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -391.048272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.048272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.048272 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.006 local terms energy: -128.720606 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.543 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: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -382.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445155 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.000 local terms energy: -128.016942 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -372.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.693242 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.318 local terms energy: -128.585298 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.381 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -338.128201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.128201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.128201 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -93.064 Base-Backbone interact. energy: 1.614 local terms energy: -112.475563 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -367.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.568604 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -112.512 Base-Backbone interact. energy: -0.002 local terms energy: -115.267797 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.912 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -279.594086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.594086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.594086 (E_RNA) where: Base-Base interactions energy: -185.017 where: short stacking energy: -77.553 Base-Backbone interact. energy: 0.530 local terms energy: -95.107049 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.378 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: 151 Temperature: 1.200000 Total energy: -289.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.589311 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.827 local terms energy: -95.093917 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -121.041227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.041227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.041227 (E_RNA) where: Base-Base interactions energy: -46.650 where: short stacking energy: -41.245 Base-Backbone interact. energy: -0.168 local terms energy: -74.222843 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -121.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.232642 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -43.506 Base-Backbone interact. energy: -1.029 local terms energy: -74.490904 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -7.657 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -111.571512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.571512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.571512 (E_RNA) where: Base-Base interactions energy: -53.843 where: short stacking energy: -41.908 Base-Backbone interact. energy: 1.721 local terms energy: -59.448685 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -392.741026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.741026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741026 (E_RNA) where: Base-Base interactions energy: -261.853 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.405 local terms energy: -130.482104 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.372 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -385.490064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.490064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490064 (E_RNA) where: Base-Base interactions energy: -260.078 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.001 local terms energy: -125.410298 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -351.612686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.612686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.612686 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.887 local terms energy: -106.284481 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -367.930798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.930798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.930798 (E_RNA) where: Base-Base interactions energy: -256.519 where: short stacking energy: -114.442 Base-Backbone interact. energy: 0.136 local terms energy: -111.547667 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -341.874885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.874885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.874885 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.094 local terms energy: -108.340300 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -31.843 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -278.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.392836 (E_RNA) where: Base-Base interactions energy: -178.719 where: short stacking energy: -82.912 Base-Backbone interact. energy: -0.164 local terms energy: -99.509544 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -284.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.767374 (E_RNA) where: Base-Base interactions energy: -188.950 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.358 local terms energy: -95.459724 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -20.455 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: 152 Temperature: 1.250000 Total energy: -123.328328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.328328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.328328 (E_RNA) where: Base-Base interactions energy: -51.224 where: short stacking energy: -43.793 Base-Backbone interact. energy: -0.850 local terms energy: -71.254236 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -6.161 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -113.125492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.125492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.125492 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.257 local terms energy: -68.186228 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -10.267 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -105.288281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.288281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.288281 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -31.292 Base-Backbone interact. energy: -0.263 local terms energy: -60.083121 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -388.138015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.138015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.138015 (E_RNA) where: Base-Base interactions energy: -262.918 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.611 local terms energy: -124.608451 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -15.177 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -386.933404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.933404 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -120.019 Base-Backbone interact. energy: -0.602 local terms energy: -121.395524 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -359.804774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.804774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.804774 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.311 local terms energy: -113.303054 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -349.595064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.595064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.595064 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -107.424 Base-Backbone interact. energy: 1.828 local terms energy: -117.352704 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -362.254150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.254150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.254150 (E_RNA) where: Base-Base interactions energy: -241.619 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.685 local terms energy: -119.949902 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -284.424330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.424330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.424330 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.015 local terms energy: -98.837127 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -266.918974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.918974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.918974 (E_RNA) where: Base-Base interactions energy: -161.996 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.037 local terms energy: -104.885816 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -122.373924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.373924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.373924 (E_RNA) where: Base-Base interactions energy: -45.859 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.211 local terms energy: -76.303618 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -4.649 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: 153 Temperature: 1.300000 Total energy: -113.168392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.168392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.168392 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -41.398 Base-Backbone interact. energy: -0.146 local terms energy: -71.624339 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -7.126 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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -105.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817544 (E_RNA) where: Base-Base interactions energy: -43.551 where: short stacking energy: -43.551 Base-Backbone interact. energy: -0.238 local terms energy: -62.028744 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -385.331181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.331181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.331181 (E_RNA) where: Base-Base interactions energy: -257.524 where: short stacking energy: -118.026 Base-Backbone interact. energy: 1.469 local terms energy: -129.276123 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -388.613286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.613286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.613286 (E_RNA) where: Base-Base interactions energy: -267.238 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.019 local terms energy: -121.356529 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -347.289611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.289611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.289611 (E_RNA) where: Base-Base interactions energy: -237.302 where: short stacking energy: -103.760 Base-Backbone interact. energy: -1.354 local terms energy: -108.632815 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -346.066984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.066984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.066984 (E_RNA) where: Base-Base interactions energy: -226.888 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.100 local terms energy: -119.078993 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.558 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -367.490209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.490209 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.090 local terms energy: -118.675715 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -284.964642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.964642 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -80.122 Base-Backbone interact. energy: -1.205 local terms energy: -93.924515 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -227.300223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.300223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.300223 (E_RNA) where: Base-Base interactions energy: -135.096 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.810 local terms energy: -91.393475 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -14.908 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -166.183069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.183069 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -58.646 Base-Backbone interact. energy: -0.356 local terms energy: -71.894908 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -121.999999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.999999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.999999 (E_RNA) where: Base-Base interactions energy: -49.291 where: short stacking energy: -35.397 Base-Backbone interact. energy: 0.384 local terms energy: -73.093227 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -107.825390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.825390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.825390 (E_RNA) where: Base-Base interactions energy: -34.501 where: short stacking energy: -22.078 Base-Backbone interact. energy: -1.337 local terms energy: -71.987668 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -397.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.843495 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -121.757 Base-Backbone interact. energy: -1.311 local terms energy: -131.018814 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.297 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -388.323257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.323257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.323257 (E_RNA) where: Base-Base interactions energy: -260.499 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.421 local terms energy: -127.402967 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -341.813442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.813442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.813442 (E_RNA) where: Base-Base interactions energy: -236.391 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.089 local terms energy: -105.333791 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.786 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -363.973772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.973772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.973772 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.457 local terms energy: -115.786264 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -363.298093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298093 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -115.255 Base-Backbone interact. energy: -0.240 local terms energy: -106.103335 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -278.379297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.379297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.379297 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.248 local terms energy: -95.393060 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.921 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -231.395702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.395702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.395702 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.488 local terms energy: -86.628672 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -135.825265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.825265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.825265 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -35.996 Base-Backbone interact. energy: -0.288 local terms energy: -62.729213 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: 2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -115.415772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.415772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.415772 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -38.839 Base-Backbone interact. energy: 1.267 local terms energy: -65.070236 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -111.500501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.500501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.500501 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -34.835 Base-Backbone interact. energy: -0.101 local terms energy: -71.181538 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -384.330536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.330536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.330536 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.036 local terms energy: -127.674763 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -34.248 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -376.943042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.943042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.943042 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.006 local terms energy: -124.493232 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -39.570 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -373.325542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325542 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.095 local terms energy: -117.678138 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -345.680515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.680515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.680515 (E_RNA) where: Base-Base interactions energy: -237.574 where: short stacking energy: -99.035 Base-Backbone interact. energy: -0.024 local terms energy: -108.082032 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -358.782351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782351 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.215 local terms energy: -114.107513 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -300.282709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.282709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.282709 (E_RNA) where: Base-Base interactions energy: -199.340 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.209 local terms energy: -100.733500 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -27.427 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -240.563673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.563673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.563673 (E_RNA) where: Base-Base interactions energy: -157.486 where: short stacking energy: -72.730 Base-Backbone interact. energy: 2.974 local terms energy: -86.052345 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -115.430563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.430563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.430563 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -29.603 Base-Backbone interact. energy: 1.051 local terms energy: -76.838905 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -113.449725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.449725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.449725 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -37.376 Base-Backbone interact. energy: 2.473 local terms energy: -71.085348 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -104.670347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.670347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.670347 (E_RNA) where: Base-Base interactions energy: -46.915 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.086 local terms energy: -57.668843 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -397.536339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.536339 (E_RNA) where: Base-Base interactions energy: -268.096 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.066 local terms energy: -129.375109 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.914 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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -381.042906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.042906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.042906 (E_RNA) where: Base-Base interactions energy: -260.614 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.226 local terms energy: -120.202638 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -376.184393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.184393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184393 (E_RNA) where: Base-Base interactions energy: -253.799 where: short stacking energy: -114.782 Base-Backbone interact. energy: -0.485 local terms energy: -121.901223 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.328 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -347.027559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.027559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027559 (E_RNA) where: Base-Base interactions energy: -239.570 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.058 local terms energy: -107.400193 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -30.780 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -345.477047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.477047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477047 (E_RNA) where: Base-Base interactions energy: -243.171 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.058 local terms energy: -102.248549 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -325.356251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.356251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.356251 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -88.022 Base-Backbone interact. energy: -1.721 local terms energy: -116.274512 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -16.813 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -267.892002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.892002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.892002 (E_RNA) where: Base-Base interactions energy: -174.942 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.343 local terms energy: -92.606644 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -25.954 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -120.141334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.141334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.141334 (E_RNA) where: Base-Base interactions energy: -45.883 where: short stacking energy: -39.692 Base-Backbone interact. energy: -0.299 local terms energy: -73.959815 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -119.151781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.151781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.151781 (E_RNA) where: Base-Base interactions energy: -54.728 where: short stacking energy: -52.934 Base-Backbone interact. energy: -0.270 local terms energy: -64.153751 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -5.704 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -112.247740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247740 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -34.928 Base-Backbone interact. energy: 1.949 local terms energy: -63.630587 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -386.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633096 (E_RNA) where: Base-Base interactions energy: -263.361 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.171 local terms energy: -123.101000 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -31.545 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -389.733884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.733884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.733884 (E_RNA) where: Base-Base interactions energy: -264.140 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.074 local terms energy: -125.520059 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -373.030125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.030125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030125 (E_RNA) where: Base-Base interactions energy: -251.399 where: short stacking energy: -113.290 Base-Backbone interact. energy: 0.504 local terms energy: -122.135427 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.857 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -347.614707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.614707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.614707 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.068 local terms energy: -105.390008 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -13.742 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -344.351433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.351433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351433 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -99.295 Base-Backbone interact. energy: 0.480 local terms energy: -119.349144 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.764 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -289.270499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.270499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.270499 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.512 local terms energy: -89.930853 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -23.070 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -278.472670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.472670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472670 (E_RNA) where: Base-Base interactions energy: -169.624 where: short stacking energy: -96.118 Base-Backbone interact. energy: 0.131 local terms energy: -108.980202 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -30.666 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -131.551089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.551089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.551089 (E_RNA) where: Base-Base interactions energy: -62.181 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.241 local terms energy: -69.129544 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -111.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660314 (E_RNA) where: Base-Base interactions energy: -31.453 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.307 local terms energy: -79.900716 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -116.437367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.437367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.437367 (E_RNA) where: Base-Base interactions energy: -35.706 where: short stacking energy: -21.433 Base-Backbone interact. energy: -0.498 local terms energy: -80.233231 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -388.574071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.574071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.574071 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.694 local terms energy: -127.409472 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -35.576 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -384.804192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.804192 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.018 local terms energy: -120.707905 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -377.574284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574284 (E_RNA) where: Base-Base interactions energy: -253.943 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.302 local terms energy: -123.329252 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -336.926691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.926691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.926691 (E_RNA) where: Base-Base interactions energy: -232.081 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.797 local terms energy: -104.048761 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -27.483 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -332.039346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039346 (E_RNA) where: Base-Base interactions energy: -224.820 where: short stacking energy: -104.805 Base-Backbone interact. energy: -1.034 local terms energy: -106.185961 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -299.826238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.826238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.826238 (E_RNA) where: Base-Base interactions energy: -185.948 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.671 local terms energy: -113.206862 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -275.605259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.605259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.605259 (E_RNA) where: Base-Base interactions energy: -184.063 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.136 local terms energy: -91.406633 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -123.498740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.498740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.498740 (E_RNA) where: Base-Base interactions energy: -64.437 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.251 local terms energy: -58.810860 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: 2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -119.398389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.398389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.398389 (E_RNA) where: Base-Base interactions energy: -53.376 where: short stacking energy: -49.020 Base-Backbone interact. energy: -1.236 local terms energy: -64.786491 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -106.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.538698 (E_RNA) where: Base-Base interactions energy: -35.368 where: short stacking energy: -32.682 Base-Backbone interact. energy: -0.258 local terms energy: -70.912420 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -392.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844243 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.010 local terms energy: -128.162612 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -385.403213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403213 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -118.569 Base-Backbone interact. energy: 0.566 local terms energy: -126.945137 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -377.610250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610250 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.301 local terms energy: -125.415538 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -318.828665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.828665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.828665 (E_RNA) where: Base-Base interactions energy: -213.295 where: short stacking energy: -91.101 Base-Backbone interact. energy: 0.141 local terms energy: -105.674894 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -319.058254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.058254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.058254 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.013 local terms energy: -111.359101 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -314.505541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.505541 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.893 local terms energy: -102.433387 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -24.416 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -272.685001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.685001 (E_RNA) where: Base-Base interactions energy: -176.119 where: short stacking energy: -87.804 Base-Backbone interact. energy: 0.053 local terms energy: -96.619242 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -25.396 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -130.554879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.554879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.554879 (E_RNA) where: Base-Base interactions energy: -52.031 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.185 local terms energy: -78.339473 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -117.756838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.756838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.756838 (E_RNA) where: Base-Base interactions energy: -43.407 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.520 local terms energy: -73.830470 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -5.146 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -110.686312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.686312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.686312 (E_RNA) where: Base-Base interactions energy: -50.748 where: short stacking energy: -40.754 Base-Backbone interact. energy: 0.332 local terms energy: -60.270036 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -396.005968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.005968 (E_RNA) where: Base-Base interactions energy: -273.999 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.003 local terms energy: -122.004573 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.052 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -394.733336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.733336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.733336 (E_RNA) where: Base-Base interactions energy: -270.214 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.045 local terms energy: -124.474505 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -39.104 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: 161 Temperature: 1.000000 Total energy: -371.146522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.146522 (E_RNA) where: Base-Base interactions energy: -262.519 where: short stacking energy: -119.551 Base-Backbone interact. energy: -0.013 local terms energy: -108.614024 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -332.429127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.429127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429127 (E_RNA) where: Base-Base interactions energy: -217.436 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.374 local terms energy: -114.619577 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -310.289510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.289510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289510 (E_RNA) where: Base-Base interactions energy: -211.209 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.010 local terms energy: -99.069990 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -330.065800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.065800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.065800 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.032 local terms energy: -99.661835 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.847 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -273.444161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.444161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444161 (E_RNA) where: Base-Base interactions energy: -170.751 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.069 local terms energy: -102.625041 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -118.164949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.164949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.164949 (E_RNA) where: Base-Base interactions energy: -52.643 where: short stacking energy: -47.088 Base-Backbone interact. energy: 0.369 local terms energy: -65.891022 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -10.248 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -121.933682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.933682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.933682 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.095 local terms energy: -77.677797 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -5.037 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: 161 Temperature: 1.350000 Total energy: -110.997988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.997988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.997988 (E_RNA) where: Base-Base interactions energy: -41.303 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.787 local terms energy: -68.908287 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -5.960 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -394.933278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.933278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.933278 (E_RNA) where: Base-Base interactions energy: -265.103 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.246 local terms energy: -129.584097 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -374.869766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869766 (E_RNA) where: Base-Base interactions energy: -249.953 where: short stacking energy: -113.850 Base-Backbone interact. energy: -0.020 local terms energy: -124.896845 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -34.264 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -373.015839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.015839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.015839 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -109.340 Base-Backbone interact. energy: 0.199 local terms energy: -120.443314 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -320.693844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.693844 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.005 local terms energy: -115.096971 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -25.592 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -328.702792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.702792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.702792 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.105 local terms energy: -111.994298 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -327.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.723677 (E_RNA) where: Base-Base interactions energy: -228.445 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.142 local terms energy: -99.137088 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.429 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -273.122799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.122799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122799 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.085 local terms energy: -97.843671 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -21.695 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -133.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.976362 (E_RNA) where: Base-Base interactions energy: -56.497 where: short stacking energy: -40.428 Base-Backbone interact. energy: 3.666 local terms energy: -81.146244 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -114.374446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.374446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.374446 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -42.183 Base-Backbone interact. energy: 0.524 local terms energy: -72.213892 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -112.816549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.816549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.816549 (E_RNA) where: Base-Base interactions energy: -40.841 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.487 local terms energy: -71.488829 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -401.589973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.589973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.589973 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.113 local terms energy: -129.135815 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -382.687397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.687397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687397 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.281 local terms energy: -122.774305 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -379.602265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602265 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.057 local terms energy: -125.356927 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -359.921273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.921273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921273 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.412 local terms energy: -116.222332 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -34.483 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -344.542829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542829 (E_RNA) where: Base-Base interactions energy: -234.585 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.132 local terms energy: -109.825750 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.303 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -326.109538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.109538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.109538 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -94.340 Base-Backbone interact. energy: -0.589 local terms energy: -102.682856 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -267.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.363469 (E_RNA) where: Base-Base interactions energy: -172.366 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.059 local terms energy: -94.937985 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -117.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.222398 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -34.861 Base-Backbone interact. energy: 1.406 local terms energy: -67.770620 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -117.650132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.650132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.650132 (E_RNA) where: Base-Base interactions energy: -46.746 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.364 local terms energy: -70.540079 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -131.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.273064 (E_RNA) where: Base-Base interactions energy: -53.055 where: short stacking energy: -51.040 Base-Backbone interact. energy: 0.224 local terms energy: -78.441733 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.137 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -391.108966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.108966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.108966 (E_RNA) where: Base-Base interactions energy: -266.031 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.381 local terms energy: -124.697879 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.618 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -389.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.901872 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.007 local terms energy: -131.663954 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -377.399637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.399637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.399637 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -110.541 Base-Backbone interact. energy: 3.077 local terms energy: -121.846050 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -21.257 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -362.399919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.399919 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -111.355 Base-Backbone interact. energy: 1.446 local terms energy: -123.375624 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.783 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -333.932006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.932006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.932006 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.001 local terms energy: -116.163872 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -316.577486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.577486 (E_RNA) where: Base-Base interactions energy: -207.751 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.596 local terms energy: -108.230255 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -278.097074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.097074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.097074 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.511 local terms energy: -102.230841 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -118.131680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.131680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.131680 (E_RNA) where: Base-Base interactions energy: -41.371 where: short stacking energy: -39.128 Base-Backbone interact. energy: -0.842 local terms energy: -75.918289 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: 2.672 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: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -123.511261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.511261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.511261 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.243 local terms energy: -74.724390 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -3.520 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: 164 Temperature: 1.350000 Total energy: -111.129458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.129458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.129458 (E_RNA) where: Base-Base interactions energy: -43.226 where: short stacking energy: -35.097 Base-Backbone interact. energy: -1.106 local terms energy: -66.797034 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -10.489 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -388.669086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.669086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.669086 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.006 local terms energy: -126.389124 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -389.427621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.427621 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.359 local terms energy: -125.865860 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -371.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.827638 (E_RNA) where: Base-Base interactions energy: -251.563 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.147 local terms energy: -120.117796 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -328.689831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.689831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.689831 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.679 local terms energy: -111.198016 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -353.501113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.501113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.501113 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.020 local terms energy: -109.930760 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -31.462 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -278.691350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.691350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.691350 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.145 local terms energy: -97.741733 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -308.512396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512396 (E_RNA) where: Base-Base interactions energy: -212.382 where: short stacking energy: -83.904 Base-Backbone interact. energy: -1.018 local terms energy: -95.112399 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -118.007587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.007587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.007587 (E_RNA) where: Base-Base interactions energy: -42.757 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.345 local terms energy: -74.905931 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -97.240390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.240390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.240390 (E_RNA) where: Base-Base interactions energy: -36.307 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.315 local terms energy: -60.618644 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -117.585299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.585299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.585299 (E_RNA) where: Base-Base interactions energy: -48.148 where: short stacking energy: -30.709 Base-Backbone interact. energy: -0.234 local terms energy: -69.203660 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.228 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -397.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716995 (E_RNA) where: Base-Base interactions energy: -273.042 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.065 local terms energy: -124.610758 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.978 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -378.168226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.168226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.168226 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.410 local terms energy: -123.597150 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -389.453499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.453499 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.012 local terms energy: -127.887994 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.706 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -317.060567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.060567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.060567 (E_RNA) where: Base-Base interactions energy: -219.694 where: short stacking energy: -82.882 Base-Backbone interact. energy: -1.437 local terms energy: -95.930259 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -359.324488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.324488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.324488 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.218 local terms energy: -113.417138 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -273.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.709865 (E_RNA) where: Base-Base interactions energy: -167.414 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.004 local terms energy: -106.292432 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -315.953169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.953169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.953169 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -99.713 Base-Backbone interact. energy: -1.746 local terms energy: -103.730890 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -107.408056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.408056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.408056 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.458 local terms energy: -65.301459 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -117.698874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.698874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.698874 (E_RNA) where: Base-Base interactions energy: -45.479 where: short stacking energy: -40.456 Base-Backbone interact. energy: -0.363 local terms energy: -71.856882 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -10.731 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: 166 Temperature: 1.350000 Total energy: -106.498190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.498190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.498190 (E_RNA) where: Base-Base interactions energy: -46.191 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.403 local terms energy: -59.903809 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -392.729655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.729655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729655 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.017 local terms energy: -124.119713 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -381.509615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.509615 (E_RNA) where: Base-Base interactions energy: -261.463 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.114 local terms energy: -119.932277 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -378.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.416480 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.066 local terms energy: -122.583722 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -364.703681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.703681 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.136 local terms energy: -108.879588 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -304.680337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.680337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680337 (E_RNA) where: Base-Base interactions energy: -206.203 where: short stacking energy: -88.317 Base-Backbone interact. energy: -1.535 local terms energy: -96.941644 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -328.015352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.015352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.015352 (E_RNA) where: Base-Base interactions energy: -227.461 where: short stacking energy: -94.469 Base-Backbone interact. energy: -0.021 local terms energy: -100.533053 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -27.139 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -260.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.253829 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -79.137 Base-Backbone interact. energy: 0.356 local terms energy: -91.297074 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -139.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.729482 (E_RNA) where: Base-Base interactions energy: -54.692 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.785 local terms energy: -84.251897 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -4.164 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -124.719382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.719382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.719382 (E_RNA) where: Base-Base interactions energy: -62.386 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.535 local terms energy: -61.798150 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: 0.778 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -106.216692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.216692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.216692 (E_RNA) where: Base-Base interactions energy: -44.621 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.257 local terms energy: -61.339470 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: 3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -397.913385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.913385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.913385 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.276 local terms energy: -131.446399 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -383.216778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.216778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.216778 (E_RNA) where: Base-Base interactions energy: -261.528 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.136 local terms energy: -121.552712 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.649 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -366.225853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.225853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.225853 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.378 local terms energy: -118.073359 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -383.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.193990 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.675 local terms energy: -119.457570 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -341.486586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.486586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.486586 (E_RNA) where: Base-Base interactions energy: -227.541 where: short stacking energy: -97.392 Base-Backbone interact. energy: -3.374 local terms energy: -110.572157 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -294.528159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.528159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.528159 (E_RNA) where: Base-Base interactions energy: -203.342 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.192 local terms energy: -90.993915 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -277.350175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.350175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.350175 (E_RNA) where: Base-Base interactions energy: -183.630 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.221 local terms energy: -93.499009 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -29.384 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -125.511574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511574 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -41.378 Base-Backbone interact. energy: 0.336 local terms energy: -74.480820 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -124.682317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.682317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.682317 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.040 local terms energy: -80.274012 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -118.667195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.667195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.667195 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -40.674 Base-Backbone interact. energy: 0.434 local terms energy: -76.615171 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -389.065581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.065581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.065581 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.061 local terms energy: -132.285970 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -380.217348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217348 (E_RNA) where: Base-Base interactions energy: -266.600 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.608 local terms energy: -113.008573 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.690918 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.000 local terms energy: -123.689869 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -380.965375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.965375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965375 (E_RNA) where: Base-Base interactions energy: -256.255 where: short stacking energy: -113.748 Base-Backbone interact. energy: -1.366 local terms energy: -123.343938 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.539 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -339.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.520212 (E_RNA) where: Base-Base interactions energy: -237.872 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.184 local terms energy: -101.464183 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -297.527123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.527123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.527123 (E_RNA) where: Base-Base interactions energy: -207.796 where: short stacking energy: -92.894 Base-Backbone interact. energy: -1.224 local terms energy: -88.507207 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -24.531 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -261.333382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.333382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.333382 (E_RNA) where: Base-Base interactions energy: -163.770 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.159 local terms energy: -97.404285 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -117.102727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.102727 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -40.851 Base-Backbone interact. energy: -0.296 local terms energy: -73.417458 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -4.620 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: 169 Temperature: 1.300000 Total energy: -116.850459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.850459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.850459 (E_RNA) where: Base-Base interactions energy: -41.102 where: short stacking energy: -33.318 Base-Backbone interact. energy: 1.721 local terms energy: -77.469154 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -105.506784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.506784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.506784 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.356 local terms energy: -57.273136 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.594 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -384.685165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.685165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685165 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.004 local terms energy: -124.127776 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -384.709104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.709104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.709104 (E_RNA) where: Base-Base interactions energy: -261.502 where: short stacking energy: -109.773 Base-Backbone interact. energy: -0.038 local terms energy: -123.168805 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -372.901833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901833 (E_RNA) where: Base-Base interactions energy: -249.142 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.003 local terms energy: -123.756813 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -359.118789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.118789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118789 (E_RNA) where: Base-Base interactions energy: -238.367 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.019 local terms energy: -120.732327 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -352.292358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.292358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292358 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.125 local terms energy: -101.193288 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -307.179935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.179935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.179935 (E_RNA) where: Base-Base interactions energy: -206.271 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.288 local terms energy: -100.620630 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -260.220981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.220981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.220981 (E_RNA) where: Base-Base interactions energy: -160.088 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.312 local terms energy: -99.820760 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -130.711577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.711577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.711577 (E_RNA) where: Base-Base interactions energy: -61.253 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.447 local terms energy: -69.011572 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -106.081196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.081196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.081196 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.442 local terms energy: -64.175447 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: 1.556 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -115.523337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.523337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.523337 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.108 local terms energy: -72.721618 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -9.905 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -385.022237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.022237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.022237 (E_RNA) where: Base-Base interactions energy: -270.107 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.214 local terms energy: -114.701257 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -374.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.308517 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.236 local terms energy: -120.009226 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -376.437012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.437012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.437012 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -105.639 Base-Backbone interact. energy: -0.161 local terms energy: -114.999357 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -375.415369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.415369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.415369 (E_RNA) where: Base-Base interactions energy: -256.342 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.006 local terms energy: -119.067690 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -336.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.221436 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -98.720 Base-Backbone interact. energy: -0.002 local terms energy: -106.320405 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -300.937177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.937177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937177 (E_RNA) where: Base-Base interactions energy: -207.562 where: short stacking energy: -87.108 Base-Backbone interact. energy: 1.199 local terms energy: -94.573906 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -249.098685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.098685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.098685 (E_RNA) where: Base-Base interactions energy: -162.279 where: short stacking energy: -76.445 Base-Backbone interact. energy: 1.281 local terms energy: -88.100739 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -16.185 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -128.561886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.561886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.561886 (E_RNA) where: Base-Base interactions energy: -49.950 where: short stacking energy: -43.326 Base-Backbone interact. energy: 0.833 local terms energy: -79.444974 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -124.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.008080 (E_RNA) where: Base-Base interactions energy: -54.479 where: short stacking energy: -43.826 Base-Backbone interact. energy: -0.618 local terms energy: -68.911514 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -8.347 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -119.735707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.735707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.735707 (E_RNA) where: Base-Base interactions energy: -49.647 where: short stacking energy: -37.492 Base-Backbone interact. energy: -0.186 local terms energy: -69.902449 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -398.255807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255807 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -122.957 Base-Backbone interact. energy: 0.119 local terms energy: -124.278178 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -39.544 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: 172 Temperature: 0.950000 Total energy: -387.236175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.236175 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.037 local terms energy: -120.439750 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -378.118035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.118035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.118035 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.006 local terms energy: -118.569605 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -371.274686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.274686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.274686 (E_RNA) where: Base-Base interactions energy: -255.905 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.239 local terms energy: -115.131348 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -28.915 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -314.715120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715120 (E_RNA) where: Base-Base interactions energy: -208.944 where: short stacking energy: -96.125 Base-Backbone interact. energy: -1.349 local terms energy: -104.421994 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -256.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.481690 (E_RNA) where: Base-Base interactions energy: -170.007 where: short stacking energy: -76.637 Base-Backbone interact. energy: 0.190 local terms energy: -86.664276 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -235.655851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.655851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.655851 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.569 local terms energy: -88.113773 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -130.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.201844 (E_RNA) where: Base-Base interactions energy: -63.398 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.204 local terms energy: -66.599799 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -112.565842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.565842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.565842 (E_RNA) where: Base-Base interactions energy: -40.084 where: short stacking energy: -29.975 Base-Backbone interact. energy: 1.143 local terms energy: -73.624453 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -113.208143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.208143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.208143 (E_RNA) where: Base-Base interactions energy: -32.709 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.229 local terms energy: -80.270731 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -390.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.036898 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.003 local terms energy: -124.767420 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -382.319262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.319262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.319262 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.996 local terms energy: -129.459862 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.718 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -360.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771859 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.005 local terms energy: -114.605771 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.008 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -364.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.681687 (E_RNA) where: Base-Base interactions energy: -246.402 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.069 local terms energy: -118.210319 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -327.160736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.160736 (E_RNA) where: Base-Base interactions energy: -226.376 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.549 local terms energy: -100.235820 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -28.959 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: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -264.274828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.274828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.274828 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -64.349 Base-Backbone interact. energy: -1.104 local terms energy: -99.858764 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -258.431168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.431168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.431168 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -69.038 Base-Backbone interact. energy: -0.125 local terms energy: -86.277178 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -11.951 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -117.002142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.002142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.002142 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -41.247 Base-Backbone interact. energy: -0.191 local terms energy: -74.788225 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.606 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -113.966886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.966886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.966886 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -34.690 Base-Backbone interact. energy: -0.063 local terms energy: -78.885909 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -107.841027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841027 (E_RNA) where: Base-Base interactions energy: -34.489 where: short stacking energy: -34.016 Base-Backbone interact. energy: 1.448 local terms energy: -74.799587 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -384.082945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082945 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -118.171 Base-Backbone interact. energy: -0.496 local terms energy: -125.904325 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.609220 (E_RNA) where: Base-Base interactions energy: -264.982 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.007 local terms energy: -124.620222 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -389.457429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.457429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.457429 (E_RNA) where: Base-Base interactions energy: -256.393 where: short stacking energy: -113.595 Base-Backbone interact. energy: -1.010 local terms energy: -132.054457 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -368.942921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.942921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.942921 (E_RNA) where: Base-Base interactions energy: -248.877 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.597 local terms energy: -119.469317 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -328.347935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.347935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.347935 (E_RNA) where: Base-Base interactions energy: -227.890 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.989 local terms energy: -99.469211 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -254.969749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.969749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.969749 (E_RNA) where: Base-Base interactions energy: -161.321 where: short stacking energy: -55.885 Base-Backbone interact. energy: -1.039 local terms energy: -92.609798 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -234.759026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.759026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.759026 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -75.391 Base-Backbone interact. energy: -1.462 local terms energy: -94.144777 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -140.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.619791 (E_RNA) where: Base-Base interactions energy: -58.985 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.249 local terms energy: -81.385823 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -115.701158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.701158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.701158 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.214 local terms energy: -74.645549 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -110.716037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.716037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.716037 (E_RNA) where: Base-Base interactions energy: -44.816 where: short stacking energy: -41.084 Base-Backbone interact. energy: -0.120 local terms energy: -65.780509 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -385.072414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.072414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.072414 (E_RNA) where: Base-Base interactions energy: -268.138 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.941 local terms energy: -115.993724 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -391.158136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.158136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.158136 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.002 local terms energy: -125.940162 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -37.890 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -393.607569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.607569 (E_RNA) where: Base-Base interactions energy: -270.731 where: short stacking energy: -109.645 Base-Backbone interact. energy: -0.678 local terms energy: -122.199080 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.490 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -374.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648796 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -115.420 Base-Backbone interact. energy: -1.173 local terms energy: -114.059714 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.175 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -313.815146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.815146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.815146 (E_RNA) where: Base-Base interactions energy: -225.090 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.141 local terms energy: -88.583828 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -23.516 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: 175 Temperature: 1.150000 Total energy: -272.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606236 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.462 local terms energy: -86.750834 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -13.863 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -249.153908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.153908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.153908 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -67.823 Base-Backbone interact. energy: 0.673 local terms energy: -99.529200 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -125.632523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.632523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.632523 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -43.046 Base-Backbone interact. energy: -0.146 local terms energy: -78.314904 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -128.394746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.394746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.394746 (E_RNA) where: Base-Base interactions energy: -49.764 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.071 local terms energy: -78.559840 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -105.027319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.027319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027319 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -37.392 Base-Backbone interact. energy: 2.325 local terms energy: -61.572593 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -385.746212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.746212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.746212 (E_RNA) where: Base-Base interactions energy: -266.217 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.935 local terms energy: -118.594160 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -382.497823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.497823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.497823 (E_RNA) where: Base-Base interactions energy: -265.209 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.308 local terms energy: -116.981403 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -376.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.390721 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.020 local terms energy: -114.001195 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -371.512887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.512887 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.051 local terms energy: -120.400376 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -328.497871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.497871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.497871 (E_RNA) where: Base-Base interactions energy: -212.269 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.671 local terms energy: -115.557861 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -246.878607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.878607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.878607 (E_RNA) where: Base-Base interactions energy: -151.327 where: short stacking energy: -74.377 Base-Backbone interact. energy: 0.778 local terms energy: -96.329806 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -21.536 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -259.407204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.407204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.407204 (E_RNA) where: Base-Base interactions energy: -172.912 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.136 local terms energy: -86.359216 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -21.374 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -126.429395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.429395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.429395 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -46.429 Base-Backbone interact. energy: 2.688 local terms energy: -68.528330 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -119.180968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.180968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.180968 (E_RNA) where: Base-Base interactions energy: -47.374 where: short stacking energy: -39.843 Base-Backbone interact. energy: -0.574 local terms energy: -71.232337 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -112.832728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.832728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.832728 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.619 local terms energy: -67.145072 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -382.919298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.919298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.919298 (E_RNA) where: Base-Base interactions energy: -257.433 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.005 local terms energy: -125.480942 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.639 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -387.911181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.911181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911181 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.008 local terms energy: -123.761356 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -376.891302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.891302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.891302 (E_RNA) where: Base-Base interactions energy: -253.454 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.170 local terms energy: -123.267410 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -33.885 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -330.674577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.674577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.674577 (E_RNA) where: Base-Base interactions energy: -229.522 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.001 local terms energy: -101.151361 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -30.228 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -353.430739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.430739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.430739 (E_RNA) where: Base-Base interactions energy: -235.119 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.248 local terms energy: -118.063541 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -31.557 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -256.000956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.000956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.000956 (E_RNA) where: Base-Base interactions energy: -151.720 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.097 local terms energy: -104.184171 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -20.675 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -214.793192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.793192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.793192 (E_RNA) where: Base-Base interactions energy: -129.431 where: short stacking energy: -62.709 Base-Backbone interact. energy: -0.933 local terms energy: -84.428386 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -120.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.782508 (E_RNA) where: Base-Base interactions energy: -44.222 where: short stacking energy: -44.222 Base-Backbone interact. energy: 0.667 local terms energy: -77.227031 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -13.641 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -123.934356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.934356 (E_RNA) where: Base-Base interactions energy: -41.577 where: short stacking energy: -40.350 Base-Backbone interact. energy: 0.183 local terms energy: -82.540781 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -95.872021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.872021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.872021 (E_RNA) where: Base-Base interactions energy: -30.333 where: short stacking energy: -23.445 Base-Backbone interact. energy: -0.246 local terms energy: -65.292772 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -15.097 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -385.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.767741 (E_RNA) where: Base-Base interactions energy: -267.390 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.005 local terms energy: -118.373321 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -385.921732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.921732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.921732 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.794 local terms energy: -123.703413 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -381.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465489 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.778 local terms energy: -119.101012 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -34.211 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: 178 Temperature: 1.050000 Total energy: -350.813038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.813038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.813038 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.276 local terms energy: -106.656244 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -359.492748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.492748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.492748 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -106.556 Base-Backbone interact. energy: 0.897 local terms energy: -113.304524 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.351 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -279.168192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.168192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.168192 (E_RNA) where: Base-Base interactions energy: -190.407 where: short stacking energy: -81.595 Base-Backbone interact. energy: 2.634 local terms energy: -91.395160 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -21.242 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -233.059584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059584 (E_RNA) where: Base-Base interactions energy: -146.551 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.795 local terms energy: -85.713828 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -110.238249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.238249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.238249 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.200 local terms energy: -75.800965 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -5.957 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -129.790852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.790852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.790852 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.684 local terms energy: -83.482939 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -113.834128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.834128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.834128 (E_RNA) where: Base-Base interactions energy: -39.625 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.836 local terms energy: -73.373907 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -389.273625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.273625 (E_RNA) where: Base-Base interactions energy: -264.899 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.230 local terms energy: -124.144991 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -16.345 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -393.939927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.939927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.939927 (E_RNA) where: Base-Base interactions energy: -274.419 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.189 local terms energy: -119.331059 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -379.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020289 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.029 local terms energy: -122.790309 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -345.451560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.451560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.451560 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.101 local terms energy: -116.479564 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -366.826415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.826415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826415 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.325 local terms energy: -119.522513 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -292.678568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.678568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.678568 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.694 local terms energy: -102.602381 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -223.279934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.279934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.279934 (E_RNA) where: Base-Base interactions energy: -144.925 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.805 local terms energy: -77.550094 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -113.919838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.919838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.919838 (E_RNA) where: Base-Base interactions energy: -46.865 where: short stacking energy: -40.387 Base-Backbone interact. energy: 1.005 local terms energy: -68.060517 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -113.346180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.346180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.346180 (E_RNA) where: Base-Base interactions energy: -48.926 where: short stacking energy: -42.090 Base-Backbone interact. energy: 0.594 local terms energy: -65.014665 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: 0.598 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -118.413631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413631 (E_RNA) where: Base-Base interactions energy: -49.735 where: short stacking energy: -33.646 Base-Backbone interact. energy: -0.059 local terms energy: -68.619056 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -399.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.376521 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.001 local terms energy: -124.757010 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.017 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -382.004580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.004580 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -120.333 Base-Backbone interact. energy: 0.600 local terms energy: -113.933600 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.187 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -373.902932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.902932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.902932 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.089 local terms energy: -120.427577 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -354.721723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721723 (E_RNA) where: Base-Base interactions energy: -244.470 where: short stacking energy: -104.142 Base-Backbone interact. energy: -0.220 local terms energy: -110.031017 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -353.527753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.527753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.527753 (E_RNA) where: Base-Base interactions energy: -238.980 where: short stacking energy: -103.080 Base-Backbone interact. energy: -1.280 local terms energy: -113.268442 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.937 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -301.985621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.985621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.985621 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.332 local terms energy: -97.124228 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -223.154949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.154949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.154949 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -70.441 Base-Backbone interact. energy: 0.528 local terms energy: -78.797573 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -13.593 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -121.241915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.241915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.241915 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.377 local terms energy: -76.151732 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -130.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.532401 (E_RNA) where: Base-Base interactions energy: -58.032 where: short stacking energy: -35.115 Base-Backbone interact. energy: -1.217 local terms energy: -71.283243 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -1.161 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: 180 Temperature: 1.350000 Total energy: -108.677557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.677557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.677557 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.172 local terms energy: -75.951361 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -398.382380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.382380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.382380 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.002 local terms energy: -126.352412 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -383.692418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.692418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.692418 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.223 local terms energy: -123.261233 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -388.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.828575 (E_RNA) where: Base-Base interactions energy: -268.988 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.235 local terms energy: -119.605704 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -361.600364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.600364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.600364 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.073 local terms energy: -114.696110 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -33.713 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -321.904904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.904904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.904904 (E_RNA) where: Base-Base interactions energy: -220.028 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.079 local terms energy: -101.798024 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -292.124475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.124475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.124475 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.141 local terms energy: -94.599556 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -251.469055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.469055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.469055 (E_RNA) where: Base-Base interactions energy: -155.655 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.045 local terms energy: -95.769209 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -144.592821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.592821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.592821 (E_RNA) where: Base-Base interactions energy: -67.775 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.009 local terms energy: -76.807962 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -116.540332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.540332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.540332 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.195 local terms energy: -70.687192 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -6.093 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: 181 Temperature: 1.350000 Total energy: -107.918699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.918699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.918699 (E_RNA) where: Base-Base interactions energy: -33.392 where: short stacking energy: -36.051 Base-Backbone interact. energy: -0.336 local terms energy: -74.190556 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -5.423 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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -385.433184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.433184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433184 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.142 local terms energy: -128.685397 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.493 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -395.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.618701 (E_RNA) where: Base-Base interactions energy: -269.340 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.130 local terms energy: -126.149499 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -369.741600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.741600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.741600 (E_RNA) where: Base-Base interactions energy: -250.802 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.320 local terms energy: -118.620145 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -371.478222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.478222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478222 (E_RNA) where: Base-Base interactions energy: -251.860 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.008 local terms energy: -119.611054 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -342.457228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.457228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.457228 (E_RNA) where: Base-Base interactions energy: -240.700 where: short stacking energy: -95.209 Base-Backbone interact. energy: 0.728 local terms energy: -102.485255 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -285.890272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.890272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.890272 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -80.967 Base-Backbone interact. energy: -0.345 local terms energy: -94.168702 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -20.668 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: 182 Temperature: 1.200000 Total energy: -254.081969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.081969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.081969 (E_RNA) where: Base-Base interactions energy: -160.160 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.386 local terms energy: -93.535969 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -18.201 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -139.681095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.681095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.681095 (E_RNA) where: Base-Base interactions energy: -71.432 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.428 local terms energy: -67.821177 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -11.208 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: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -108.435424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.435424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.435424 (E_RNA) where: Base-Base interactions energy: -35.824 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.029 local terms energy: -72.582742 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -103.882630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.882630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.882630 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -43.437 Base-Backbone interact. energy: 1.816 local terms energy: -62.247057 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -0.515 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -398.138932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.138932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.138932 (E_RNA) where: Base-Base interactions energy: -266.873 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.005 local terms energy: -131.261028 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.697 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -381.573787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.573787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573787 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.341 local terms energy: -124.302647 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -375.433448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.433448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.433448 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.004 local terms energy: -117.597230 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -369.675388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.675388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.675388 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -108.904 Base-Backbone interact. energy: 1.602 local terms energy: -123.726126 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.922 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -323.891218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.891218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.891218 (E_RNA) where: Base-Base interactions energy: -209.778 where: short stacking energy: -90.487 Base-Backbone interact. energy: 0.006 local terms energy: -114.119227 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -270.402755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.402755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.402755 (E_RNA) where: Base-Base interactions energy: -174.688 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.442 local terms energy: -95.273551 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -12.370 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: 183 Temperature: 1.200000 Total energy: -246.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.876271 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.569 local terms energy: -93.603630 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -16.977 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -117.082002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.082002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.082002 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.148 local terms energy: -77.235627 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -118.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.210199 (E_RNA) where: Base-Base interactions energy: -52.263 where: short stacking energy: -20.657 Base-Backbone interact. energy: 0.616 local terms energy: -66.562996 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: 8.814 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -101.897139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.897139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.897139 (E_RNA) where: Base-Base interactions energy: -30.026 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.270 local terms energy: -71.600521 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -385.476723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.476723 (E_RNA) where: Base-Base interactions energy: -268.403 where: short stacking energy: -111.713 Base-Backbone interact. energy: 2.295 local terms energy: -119.369046 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.381 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -383.370867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.370867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.370867 (E_RNA) where: Base-Base interactions energy: -257.162 where: short stacking energy: -109.932 Base-Backbone interact. energy: -1.115 local terms energy: -125.093846 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -381.001979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.001979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.001979 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.046 local terms energy: -115.386912 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -371.965669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965669 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.003 local terms energy: -120.289986 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -326.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.815435 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.128 local terms energy: -109.931112 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -21.521 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -331.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.469696 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.200 local terms energy: -108.792731 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -249.789093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.789093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.789093 (E_RNA) where: Base-Base interactions energy: -157.105 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.154 local terms energy: -92.529862 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -122.669422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.669422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.669422 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -33.533 Base-Backbone interact. energy: 0.419 local terms energy: -85.120795 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -126.270872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.270872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.270872 (E_RNA) where: Base-Base interactions energy: -57.637 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.244 local terms energy: -68.389756 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -5.937 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: 184 Temperature: 1.350000 Total energy: -101.348449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.348449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.348449 (E_RNA) where: Base-Base interactions energy: -37.087 where: short stacking energy: -28.332 Base-Backbone interact. energy: -0.136 local terms energy: -64.125708 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: 2.960 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -388.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725812 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.013 local terms energy: -126.014025 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -390.554757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554757 (E_RNA) where: Base-Base interactions energy: -264.972 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.035 local terms energy: -125.547702 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.310 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -381.898539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.898539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.898539 (E_RNA) where: Base-Base interactions energy: -257.031 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.387 local terms energy: -124.480507 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -371.436260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.436260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.436260 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.723 local terms energy: -121.357489 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -328.860405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.860405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.860405 (E_RNA) where: Base-Base interactions energy: -229.904 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.004 local terms energy: -98.952052 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -30.344 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -331.396740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396740 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.398 local terms energy: -110.322561 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -251.839767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.839767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.839767 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.049 local terms energy: -90.837099 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -130.523529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.523529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.523529 (E_RNA) where: Base-Base interactions energy: -49.666 where: short stacking energy: -25.557 Base-Backbone interact. energy: 0.444 local terms energy: -81.301200 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -0.933 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -123.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.222640 (E_RNA) where: Base-Base interactions energy: -50.055 where: short stacking energy: -40.290 Base-Backbone interact. energy: -1.755 local terms energy: -71.411788 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -107.340005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.340005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.340005 (E_RNA) where: Base-Base interactions energy: -26.374 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.645 local terms energy: -80.320137 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -391.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625756 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.020 local terms energy: -126.538755 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -383.941183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941183 (E_RNA) where: Base-Base interactions energy: -261.996 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.048 local terms energy: -121.897191 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -38.491 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -376.897348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.897348 (E_RNA) where: Base-Base interactions energy: -253.837 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.389 local terms energy: -122.670606 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -366.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.052079 (E_RNA) where: Base-Base interactions energy: -256.587 where: short stacking energy: -110.776 Base-Backbone interact. energy: 0.655 local terms energy: -110.119986 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.732 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -324.157586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.157586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.157586 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.719 local terms energy: -109.167843 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -30.884 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -312.218068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.218068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218068 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.337 local terms energy: -95.568324 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -279.807842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.807842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.807842 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.041 local terms energy: -112.351101 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -116.529220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.529220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.529220 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -34.599 Base-Backbone interact. energy: 2.126 local terms energy: -72.875718 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -126.519099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519099 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -34.362 Base-Backbone interact. energy: 0.642 local terms energy: -64.267168 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -104.499221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.499221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.499221 (E_RNA) where: Base-Base interactions energy: -31.386 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.425 local terms energy: -72.688561 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -391.147111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147111 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.432 local terms energy: -127.757580 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -380.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.842084 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.044 local terms energy: -125.349271 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -369.607059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.607059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.607059 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.843 local terms energy: -119.246916 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -384.129752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.129752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.129752 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.001 local terms energy: -126.709384 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -324.435662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.435662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.435662 (E_RNA) where: Base-Base interactions energy: -215.120 where: short stacking energy: -102.000 Base-Backbone interact. energy: 0.791 local terms energy: -110.106295 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -323.113546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.113546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113546 (E_RNA) where: Base-Base interactions energy: -219.418 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.022 local terms energy: -103.674351 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -26.143 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -253.949680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.949680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.949680 (E_RNA) where: Base-Base interactions energy: -157.868 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.344 local terms energy: -95.737762 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -129.069708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.069708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.069708 (E_RNA) where: Base-Base interactions energy: -48.468 where: short stacking energy: -43.993 Base-Backbone interact. energy: -0.203 local terms energy: -80.398489 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -2.152 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: 187 Temperature: 1.300000 Total energy: -126.391664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.391664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.391664 (E_RNA) where: Base-Base interactions energy: -51.192 where: short stacking energy: -49.321 Base-Backbone interact. energy: -0.387 local terms energy: -74.812721 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -8.474 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -102.369944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.369944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.369944 (E_RNA) where: Base-Base interactions energy: -28.074 where: short stacking energy: -25.768 Base-Backbone interact. energy: -1.605 local terms energy: -72.690800 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -392.448799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.448799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.448799 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.014 local terms energy: -131.827415 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -380.062450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.062450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.062450 (E_RNA) where: Base-Base interactions energy: -255.570 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.439 local terms energy: -124.053793 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -374.063104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.063104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063104 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.002 local terms energy: -126.142941 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -370.307059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.307059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.307059 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.003 local terms energy: -119.036312 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -31.963 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -322.587237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.587237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.587237 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.031 local terms energy: -103.448070 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -27.912 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -327.914803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.914803 (E_RNA) where: Base-Base interactions energy: -214.215 where: short stacking energy: -88.228 Base-Backbone interact. energy: -1.023 local terms energy: -112.676907 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -27.695 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -254.616192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.616192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.616192 (E_RNA) where: Base-Base interactions energy: -162.606 where: short stacking energy: -74.346 Base-Backbone interact. energy: -0.056 local terms energy: -91.954226 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -125.744494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.744494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.744494 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -36.149 Base-Backbone interact. energy: -0.294 local terms energy: -75.214523 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -114.828857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.828857 (E_RNA) where: Base-Base interactions energy: -46.024 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.337 local terms energy: -68.468182 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -6.494 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: 188 Temperature: 1.350000 Total energy: -112.503868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503868 (E_RNA) where: Base-Base interactions energy: -43.086 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.728 local terms energy: -68.689326 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -389.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.340859 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.007 local terms energy: -121.750156 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -383.711111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.711111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.711111 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.044 local terms energy: -125.769850 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -380.232150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.232150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232150 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -116.577 Base-Backbone interact. energy: -1.399 local terms energy: -117.384898 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -364.858470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.858470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.858470 (E_RNA) where: Base-Base interactions energy: -250.481 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.001 local terms energy: -114.376902 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -343.051645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.051645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.051645 (E_RNA) where: Base-Base interactions energy: -233.688 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.304 local terms energy: -109.060021 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -322.468605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468605 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -90.127 Base-Backbone interact. energy: 0.033 local terms energy: -100.978275 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -250.891784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.891784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.891784 (E_RNA) where: Base-Base interactions energy: -152.532 where: short stacking energy: -74.158 Base-Backbone interact. energy: 1.598 local terms energy: -99.958217 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -118.431086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.431086 (E_RNA) where: Base-Base interactions energy: -58.522 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.348 local terms energy: -59.561565 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: 0.579 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -115.290238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.290238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.290238 (E_RNA) where: Base-Base interactions energy: -41.963 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.017 local terms energy: -73.310466 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -105.265504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.265504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.265504 (E_RNA) where: Base-Base interactions energy: -35.804 where: short stacking energy: -26.191 Base-Backbone interact. energy: -0.201 local terms energy: -69.260789 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -9.512 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -388.843114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843114 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.233 local terms energy: -125.990242 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -15.686 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: 190 Temperature: 0.950000 Total energy: -384.773923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.773923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.773923 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.297 local terms energy: -115.600801 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -388.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212229 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.287 local terms energy: -129.711785 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -363.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587431 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.244 local terms energy: -109.324336 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -331.912517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.912517 (E_RNA) where: Base-Base interactions energy: -227.454 where: short stacking energy: -83.130 Base-Backbone interact. energy: -1.054 local terms energy: -103.404617 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -300.685136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.685136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.685136 (E_RNA) where: Base-Base interactions energy: -203.828 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.059 local terms energy: -96.798513 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -19.109 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -264.185837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.185837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.185837 (E_RNA) where: Base-Base interactions energy: -161.831 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.461 local terms energy: -101.893328 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -19.380 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: 190 Temperature: 1.250000 Total energy: -139.062297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.062297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.062297 (E_RNA) where: Base-Base interactions energy: -52.192 where: short stacking energy: -51.869 Base-Backbone interact. energy: 0.017 local terms energy: -86.887807 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -128.297205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.297205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.297205 (E_RNA) where: Base-Base interactions energy: -58.427 where: short stacking energy: -39.670 Base-Backbone interact. energy: -1.496 local terms energy: -68.374218 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -106.651292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.651292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.651292 (E_RNA) where: Base-Base interactions energy: -39.294 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.545 local terms energy: -66.812144 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -393.972832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.972832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.972832 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.068 local terms energy: -125.802490 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -390.502592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.502592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502592 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.004 local terms energy: -127.130165 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -380.313045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.313045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.313045 (E_RNA) where: Base-Base interactions energy: -266.524 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.111 local terms energy: -113.678308 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -30.944 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -368.314072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314072 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.098 local terms energy: -113.538105 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -332.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.974837 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.064 local terms energy: -105.977087 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -313.507204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.507204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507204 (E_RNA) where: Base-Base interactions energy: -215.676 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.029 local terms energy: -97.802982 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -280.613944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.613944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.613944 (E_RNA) where: Base-Base interactions energy: -178.271 where: short stacking energy: -93.760 Base-Backbone interact. energy: -0.003 local terms energy: -102.339652 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -123.267834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.267834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.267834 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -42.371 Base-Backbone interact. energy: 1.511 local terms energy: -73.062667 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -114.340339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.340339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.340339 (E_RNA) where: Base-Base interactions energy: -51.032 where: short stacking energy: -28.005 Base-Backbone interact. energy: -1.183 local terms energy: -62.124617 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -113.641352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.641352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.641352 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.107 local terms energy: -73.935329 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: 0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -388.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530001 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.355 local terms energy: -126.611818 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -396.003931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.003931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003931 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.002 local terms energy: -128.886838 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -380.686473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.686473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.686473 (E_RNA) where: Base-Base interactions energy: -262.770 where: short stacking energy: -119.941 Base-Backbone interact. energy: 0.131 local terms energy: -118.047820 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -362.442630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.442630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.442630 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.038 local terms energy: -116.529107 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -318.091009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.091009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.091009 (E_RNA) where: Base-Base interactions energy: -214.664 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.874 local terms energy: -102.553292 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -306.679233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.679233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.679233 (E_RNA) where: Base-Base interactions energy: -196.433 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.889 local terms energy: -109.357187 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -263.402436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.402436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.402436 (E_RNA) where: Base-Base interactions energy: -162.648 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.179 local terms energy: -100.575775 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -130.750312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.750312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.750312 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.303 local terms energy: -77.128825 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -111.536446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.536446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.536446 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -33.471 Base-Backbone interact. energy: -0.049 local terms energy: -66.116718 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -109.248075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.248075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.248075 (E_RNA) where: Base-Base interactions energy: -45.337 where: short stacking energy: -37.861 Base-Backbone interact. energy: 4.273 local terms energy: -68.184304 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -4.877 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -396.063902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.063902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.063902 (E_RNA) where: Base-Base interactions energy: -270.184 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.029 local terms energy: -125.851188 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -389.845430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.845430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.845430 (E_RNA) where: Base-Base interactions energy: -269.194 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.172 local terms energy: -120.479202 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -379.005926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.005926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005926 (E_RNA) where: Base-Base interactions energy: -253.849 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.575 local terms energy: -124.582313 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -374.910294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.910294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.910294 (E_RNA) where: Base-Base interactions energy: -257.695 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.002 local terms energy: -117.212930 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -19.393 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -342.388761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.388761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.388761 (E_RNA) where: Base-Base interactions energy: -223.243 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.088 local terms energy: -119.057725 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -312.319821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.319821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.319821 (E_RNA) where: Base-Base interactions energy: -212.504 where: short stacking energy: -85.744 Base-Backbone interact. energy: 0.705 local terms energy: -100.520866 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -279.124052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.124052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.124052 (E_RNA) where: Base-Base interactions energy: -176.994 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.300 local terms energy: -101.829160 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -129.791498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.791498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.791498 (E_RNA) where: Base-Base interactions energy: -62.892 where: short stacking energy: -34.682 Base-Backbone interact. energy: -0.749 local terms energy: -66.150876 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -104.427392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.427392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.427392 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.291 local terms energy: -56.105338 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: 6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -110.976092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.976092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.976092 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -30.971 Base-Backbone interact. energy: -0.464 local terms energy: -61.241138 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -387.951544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.951544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.951544 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -115.255 Base-Backbone interact. energy: -0.005 local terms energy: -120.987821 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -382.545083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.545083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.545083 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.652 local terms energy: -123.952809 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -376.923798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.923798 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.247 local terms energy: -121.805012 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -378.032851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.032851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.032851 (E_RNA) where: Base-Base interactions energy: -254.913 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.833 local terms energy: -122.287052 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -349.813488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.813488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.813488 (E_RNA) where: Base-Base interactions energy: -236.620 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.107 local terms energy: -113.086629 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -331.082305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.082305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.082305 (E_RNA) where: Base-Base interactions energy: -210.887 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.286 local terms energy: -119.909473 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -30.584 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: 194 Temperature: 1.200000 Total energy: -264.030983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.030983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.030983 (E_RNA) where: Base-Base interactions energy: -166.257 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.590 local terms energy: -97.183707 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -135.734459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.734459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.734459 (E_RNA) where: Base-Base interactions energy: -53.688 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.107 local terms energy: -81.940130 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -103.942610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.942610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.942610 (E_RNA) where: Base-Base interactions energy: -35.804 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.476 local terms energy: -67.662770 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -104.882492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.882492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.882492 (E_RNA) where: Base-Base interactions energy: -37.669 where: short stacking energy: -27.502 Base-Backbone interact. energy: -0.084 local terms energy: -67.129556 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: 3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810121 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.587 local terms energy: -129.905774 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -391.053755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.053755 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.007 local terms energy: -125.345839 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.132 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -383.928702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928702 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -121.902 Base-Backbone interact. energy: -0.019 local terms energy: -123.547834 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -377.266367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.266367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.266367 (E_RNA) where: Base-Base interactions energy: -261.862 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.014 local terms energy: -115.390370 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -339.682879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.682879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.682879 (E_RNA) where: Base-Base interactions energy: -232.753 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.037 local terms energy: -106.892628 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -321.383749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.383749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.383749 (E_RNA) where: Base-Base interactions energy: -224.581 where: short stacking energy: -91.380 Base-Backbone interact. energy: -0.256 local terms energy: -96.546571 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -276.467915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.467915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.467915 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.422 local terms energy: -103.977581 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -145.996225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.996225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.996225 (E_RNA) where: Base-Base interactions energy: -76.890 where: short stacking energy: -40.826 Base-Backbone interact. energy: -0.247 local terms energy: -68.858712 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -124.428262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.428262 (E_RNA) where: Base-Base interactions energy: -54.712 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.408 local terms energy: -69.307872 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -3.862 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -106.338316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.338316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.338316 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.717 local terms energy: -58.925301 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -385.775786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.775786 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.645 local terms energy: -123.863395 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -395.175375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.175375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.175375 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.335 local terms energy: -129.748689 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -375.824925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.824925 (E_RNA) where: Base-Base interactions energy: -262.500 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.860 local terms energy: -112.465726 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -370.377447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.377447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.377447 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.003 local terms energy: -118.684709 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -342.915839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.915839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.915839 (E_RNA) where: Base-Base interactions energy: -239.227 where: short stacking energy: -89.008 Base-Backbone interact. energy: -0.031 local terms energy: -103.657568 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -27.333 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -312.762614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.762614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.762614 (E_RNA) where: Base-Base interactions energy: -208.419 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.154 local terms energy: -104.190234 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -255.933849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.933849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.933849 (E_RNA) where: Base-Base interactions energy: -167.132 where: short stacking energy: -72.619 Base-Backbone interact. energy: -0.443 local terms energy: -88.359455 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -140.086826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.086826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.086826 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -35.191 Base-Backbone interact. energy: 0.110 local terms energy: -72.351790 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -106.679330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.679330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.679330 (E_RNA) where: Base-Base interactions energy: -36.852 where: short stacking energy: -36.852 Base-Backbone interact. energy: 0.179 local terms energy: -70.006545 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -6.656 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -117.894872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894872 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -28.093 Base-Backbone interact. energy: 0.444 local terms energy: -78.233995 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -4.434 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -394.815237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.815237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815237 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.284 local terms energy: -124.523503 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -387.596888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.596888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.596888 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -112.343 Base-Backbone interact. energy: -0.294 local terms energy: -128.957243 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -381.724067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.724067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.724067 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.348 local terms energy: -123.967961 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -372.978491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.978491 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.027 local terms energy: -127.783434 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.181 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -320.618730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618730 (E_RNA) where: Base-Base interactions energy: -216.849 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.387 local terms energy: -103.383014 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -269.569827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.569827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.569827 (E_RNA) where: Base-Base interactions energy: -164.954 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.008 local terms energy: -104.607613 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -23.579 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: 197 Temperature: 1.200000 Total energy: -306.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710306 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.005 local terms energy: -104.359694 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -10.793 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -129.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.079659 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.165 local terms energy: -82.548377 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -123.207279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.207279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.207279 (E_RNA) where: Base-Base interactions energy: -54.710 where: short stacking energy: -42.733 Base-Backbone interact. energy: 0.674 local terms energy: -69.170891 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -106.596654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.596654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.596654 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.208 local terms energy: -73.757885 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -400.898399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.898399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.898399 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.634 local terms energy: -125.693147 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -380.920280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920280 (E_RNA) where: Base-Base interactions energy: -258.182 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.034 local terms energy: -122.704360 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -384.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.011674 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -117.248 Base-Backbone interact. energy: 0.239 local terms energy: -125.390458 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.664 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -379.478070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.478070 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.443 local terms energy: -127.885315 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -325.539255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.539255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.539255 (E_RNA) where: Base-Base interactions energy: -217.554 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.605 local terms energy: -107.380065 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -264.567134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.567134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.567134 (E_RNA) where: Base-Base interactions energy: -175.513 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.819 local terms energy: -88.235168 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.947 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -292.625227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.625227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.625227 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.255 local terms energy: -86.433384 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -21.809 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -121.023598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.023598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.023598 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.188 local terms energy: -74.632249 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -126.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.654951 (E_RNA) where: Base-Base interactions energy: -62.395 where: short stacking energy: -45.545 Base-Backbone interact. energy: -0.587 local terms energy: -63.673345 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -7.628 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: 198 Temperature: 1.350000 Total energy: -116.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817976 (E_RNA) where: Base-Base interactions energy: -47.830 where: short stacking energy: -39.994 Base-Backbone interact. energy: -0.822 local terms energy: -68.165586 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -404.903640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.903640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.903640 (E_RNA) where: Base-Base interactions energy: -272.858 where: short stacking energy: -118.210 Base-Backbone interact. energy: -0.000 local terms energy: -132.044896 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -369.540584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.540584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540584 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -106.595 Base-Backbone interact. energy: 0.741 local terms energy: -111.170341 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -377.869820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.869820 (E_RNA) where: Base-Base interactions energy: -254.208 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.013 local terms energy: -123.648962 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -20.027 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -382.590602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.590602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.590602 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.928 local terms energy: -119.854708 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -342.722730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.722730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.722730 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -93.839 Base-Backbone interact. energy: 0.857 local terms energy: -117.012908 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -298.310266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.310266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.310266 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -75.177 Base-Backbone interact. energy: -1.020 local terms energy: -101.346064 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -256.943992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.943992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.943992 (E_RNA) where: Base-Base interactions energy: -159.043 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.786 local terms energy: -97.114141 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -110.296449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296449 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.676 local terms energy: -59.637411 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: 3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -135.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.296313 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.105 local terms energy: -73.679314 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -105.412374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.412374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.412374 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -30.812 Base-Backbone interact. energy: -1.005 local terms energy: -65.667463 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: 6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -394.615591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.615591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.615591 (E_RNA) where: Base-Base interactions energy: -273.078 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.002 local terms energy: -121.535091 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -379.449877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.449877 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.959 local terms energy: -122.802839 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -377.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.673660 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.010 local terms energy: -127.209839 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -368.390897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390897 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.003 local terms energy: -103.083742 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -335.055030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.055030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.055030 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.244 local terms energy: -107.732008 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -314.482983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.482983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.482983 (E_RNA) where: Base-Base interactions energy: -205.675 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.637 local terms energy: -108.170546 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -27.352 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -277.556019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.556019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.556019 (E_RNA) where: Base-Base interactions energy: -170.042 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.901 local terms energy: -106.613931 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -13.551 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -135.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.244037 (E_RNA) where: Base-Base interactions energy: -65.178 where: short stacking energy: -40.507 Base-Backbone interact. energy: -1.090 local terms energy: -68.976104 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -126.238244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238244 (E_RNA) where: Base-Base interactions energy: -49.708 where: short stacking energy: -36.022 Base-Backbone interact. energy: -0.402 local terms energy: -76.128055 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -103.256035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.256035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.256035 (E_RNA) where: Base-Base interactions energy: -38.935 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.344 local terms energy: -63.977530 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -392.613517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.613517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613517 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.002 local terms energy: -126.643331 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.323 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: 201 Temperature: 0.950000 Total energy: -387.778076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.778076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.778076 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.001 local terms energy: -122.847772 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -382.420443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.420443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.420443 (E_RNA) where: Base-Base interactions energy: -265.054 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.005 local terms energy: -117.361018 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -370.484018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.484018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.484018 (E_RNA) where: Base-Base interactions energy: -252.553 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.156 local terms energy: -117.774216 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -319.371527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.371527 (E_RNA) where: Base-Base interactions energy: -222.486 where: short stacking energy: -74.944 Base-Backbone interact. energy: -2.078 local terms energy: -94.807568 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -315.459673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.459673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.459673 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.019 local terms energy: -102.038158 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -237.786408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.786408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.786408 (E_RNA) where: Base-Base interactions energy: -139.788 where: short stacking energy: -57.431 Base-Backbone interact. energy: -0.338 local terms energy: -97.660916 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -120.396979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.396979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.396979 (E_RNA) where: Base-Base interactions energy: -53.083 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.159 local terms energy: -67.155251 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -0.240 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -115.983916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.983916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983916 (E_RNA) where: Base-Base interactions energy: -54.057 where: short stacking energy: -35.320 Base-Backbone interact. energy: 0.426 local terms energy: -62.352195 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: 5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -107.728896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.728896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.728896 (E_RNA) where: Base-Base interactions energy: -40.622 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.640 local terms energy: -66.466061 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -1.525 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -387.549855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.549855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549855 (E_RNA) where: Base-Base interactions energy: -266.561 where: short stacking energy: -120.434 Base-Backbone interact. energy: -2.503 local terms energy: -118.486195 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -379.408188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.408188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.408188 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.057 local terms energy: -121.923685 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -386.193905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193905 (E_RNA) where: Base-Base interactions energy: -268.150 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.015 local terms energy: -118.028761 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -364.989837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.989837 (E_RNA) where: Base-Base interactions energy: -249.613 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.926 local terms energy: -114.450026 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -350.823976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823976 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -92.210 Base-Backbone interact. energy: 2.247 local terms energy: -111.459815 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -300.881723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881723 (E_RNA) where: Base-Base interactions energy: -204.328 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.197 local terms energy: -96.356205 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -28.843 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: 202 Temperature: 1.200000 Total energy: -219.693104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.693104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.693104 (E_RNA) where: Base-Base interactions energy: -132.610 where: short stacking energy: -66.222 Base-Backbone interact. energy: -0.569 local terms energy: -86.514010 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -8.810 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -133.338617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.338617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.338617 (E_RNA) where: Base-Base interactions energy: -48.758 where: short stacking energy: -27.397 Base-Backbone interact. energy: -0.350 local terms energy: -84.230708 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -104.601318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.601318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.601318 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.638 local terms energy: -54.569031 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -111.284535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.284535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.284535 (E_RNA) where: Base-Base interactions energy: -47.280 where: short stacking energy: -40.843 Base-Backbone interact. energy: 1.656 local terms energy: -65.660626 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -397.543421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.543421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543421 (E_RNA) where: Base-Base interactions energy: -276.989 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.012 local terms energy: -120.542644 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -383.988517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.988517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.988517 (E_RNA) where: Base-Base interactions energy: -261.581 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.021 local terms energy: -122.386759 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -18.203 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -386.265005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.265005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.265005 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.043 local terms energy: -129.079364 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -371.079401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.079401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.079401 (E_RNA) where: Base-Base interactions energy: -245.890 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.282 local terms energy: -124.908130 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -353.454682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.454682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.454682 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.338 local terms energy: -109.778625 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.582 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -301.901744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.901744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.901744 (E_RNA) where: Base-Base interactions energy: -202.374 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.970 local terms energy: -98.558333 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -12.883 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -220.305013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305013 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -61.051 Base-Backbone interact. energy: -0.397 local terms energy: -87.177874 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -13.057 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -129.528718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.528718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.528718 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -42.108 Base-Backbone interact. energy: -0.040 local terms energy: -75.053053 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -11.223 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -121.380571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.380571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.380571 (E_RNA) where: Base-Base interactions energy: -46.797 where: short stacking energy: -41.040 Base-Backbone interact. energy: -1.264 local terms energy: -73.319494 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.690 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -105.423531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.423531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.423531 (E_RNA) where: Base-Base interactions energy: -30.453 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.337 local terms energy: -74.633843 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -392.240782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.240782 (E_RNA) where: Base-Base interactions energy: -273.507 where: short stacking energy: -128.448 Base-Backbone interact. energy: -1.616 local terms energy: -117.117836 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -381.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.741086 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.346 local terms energy: -120.060512 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.918 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -379.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.763971 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.031 local terms energy: -126.537054 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -365.392906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.392906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.392906 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -112.614 Base-Backbone interact. energy: -1.119 local terms energy: -113.000851 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -326.408089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.408089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.408089 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.177 local terms energy: -101.843533 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -308.756935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.756935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.756935 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -83.129 Base-Backbone interact. energy: -0.321 local terms energy: -101.626366 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -26.015 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -219.755570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.755570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.755570 (E_RNA) where: Base-Base interactions energy: -140.163 where: short stacking energy: -61.124 Base-Backbone interact. energy: -0.007 local terms energy: -79.586158 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -116.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.818996 (E_RNA) where: Base-Base interactions energy: -50.152 where: short stacking energy: -27.726 Base-Backbone interact. energy: -0.232 local terms energy: -66.435219 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -1.946 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: 204 Temperature: 1.300000 Total energy: -114.116716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.116716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.116716 (E_RNA) where: Base-Base interactions energy: -39.495 where: short stacking energy: -36.885 Base-Backbone interact. energy: 2.445 local terms energy: -77.067009 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.676 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -100.272383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.272383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.272383 (E_RNA) where: Base-Base interactions energy: -19.311 where: short stacking energy: -11.873 Base-Backbone interact. energy: 0.179 local terms energy: -81.140894 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -15.747 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -397.888375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.888375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.888375 (E_RNA) where: Base-Base interactions energy: -272.811 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.358 local terms energy: -124.719257 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -384.670806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670806 (E_RNA) where: Base-Base interactions energy: -261.955 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.023 local terms energy: -122.693397 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.009 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -376.278997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278997 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.493 local terms energy: -112.960508 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -369.331833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.331833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.331833 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.321 local terms energy: -119.908578 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -328.503104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.503104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.503104 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -106.359 Base-Backbone interact. energy: -1.036 local terms energy: -98.351220 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -321.651728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.651728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.651728 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.491 local terms energy: -104.935062 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -24.181 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -265.374037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.374037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.374037 (E_RNA) where: Base-Base interactions energy: -164.979 where: short stacking energy: -75.695 Base-Backbone interact. energy: -0.028 local terms energy: -100.367817 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -18.738 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -111.014322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.014322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.014322 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -34.836 Base-Backbone interact. energy: 0.663 local terms energy: -60.916084 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -110.015162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.015162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.015162 (E_RNA) where: Base-Base interactions energy: -50.486 where: short stacking energy: -30.406 Base-Backbone interact. energy: 0.357 local terms energy: -59.886109 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -101.120014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.120014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120014 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -23.713 Base-Backbone interact. energy: 4.396 local terms energy: -70.414882 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -9.720 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -394.627768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.627768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.627768 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.049 local terms energy: -127.997299 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -390.137102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.137102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.137102 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.019 local terms energy: -124.238514 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -37.126 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -378.200895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.200895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.200895 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -113.290 Base-Backbone interact. energy: 0.011 local terms energy: -125.624030 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -20.423 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -375.499054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.499054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499054 (E_RNA) where: Base-Base interactions energy: -250.941 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.678 local terms energy: -123.880567 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -335.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.156912 (E_RNA) where: Base-Base interactions energy: -226.490 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.023 local terms energy: -108.644563 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.056 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -302.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.579229 (E_RNA) where: Base-Base interactions energy: -204.927 where: short stacking energy: -85.471 Base-Backbone interact. energy: 0.529 local terms energy: -98.180330 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -22.222 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -257.352887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.352887 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -77.301 Base-Backbone interact. energy: -1.209 local terms energy: -86.709948 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -150.515140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.515140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.515140 (E_RNA) where: Base-Base interactions energy: -82.265 where: short stacking energy: -48.079 Base-Backbone interact. energy: 0.791 local terms energy: -69.041676 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -9.554 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -12.721 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -119.530302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.530302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.530302 (E_RNA) where: Base-Base interactions energy: -41.404 where: short stacking energy: -30.255 Base-Backbone interact. energy: 0.075 local terms energy: -78.201670 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -113.329728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.329728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.329728 (E_RNA) where: Base-Base interactions energy: -52.643 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.240 local terms energy: -60.446295 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -1.503 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -394.306370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.306370 (E_RNA) where: Base-Base interactions energy: -269.903 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.002 local terms energy: -124.401544 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -380.425675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.425675 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -114.623 Base-Backbone interact. energy: -1.180 local terms energy: -122.220338 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -378.624392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624392 (E_RNA) where: Base-Base interactions energy: -251.464 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.323 local terms energy: -126.837135 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -347.522394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.522394 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.936 local terms energy: -115.369437 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -358.042704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.042704 (E_RNA) where: Base-Base interactions energy: -246.039 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.100 local terms energy: -111.903522 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -30.233 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -305.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.779600 (E_RNA) where: Base-Base interactions energy: -207.687 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.416 local terms energy: -97.676926 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.548 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -270.902399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.902399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.902399 (E_RNA) where: Base-Base interactions energy: -164.747 where: short stacking energy: -70.862 Base-Backbone interact. energy: -0.205 local terms energy: -105.950544 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -126.598973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.598973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.598973 (E_RNA) where: Base-Base interactions energy: -39.157 where: short stacking energy: -30.417 Base-Backbone interact. energy: 0.440 local terms energy: -87.881952 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -115.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.473752 (E_RNA) where: Base-Base interactions energy: -37.793 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.186 local terms energy: -77.495178 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -101.571944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.571944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571944 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.368 local terms energy: -67.402841 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: 6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -390.481219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.481219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.481219 (E_RNA) where: Base-Base interactions energy: -271.574 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.093 local terms energy: -118.813649 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -394.662772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.662772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.662772 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.611 local terms energy: -123.785236 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -381.384358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.384358 (E_RNA) where: Base-Base interactions energy: -249.613 where: short stacking energy: -106.478 Base-Backbone interact. energy: 0.774 local terms energy: -132.544869 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -342.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.982803 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.029 local terms energy: -115.739722 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -371.975533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975533 (E_RNA) where: Base-Base interactions energy: -243.557 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.003 local terms energy: -128.416077 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -31.693 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -325.419787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.419787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.419787 (E_RNA) where: Base-Base interactions energy: -227.434 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.023 local terms energy: -97.962056 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -263.053498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.053498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.053498 (E_RNA) where: Base-Base interactions energy: -166.366 where: short stacking energy: -86.302 Base-Backbone interact. energy: 0.052 local terms energy: -96.739703 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -115.695362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.695362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.695362 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.222 local terms energy: -66.108575 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -120.587476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.587476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.587476 (E_RNA) where: Base-Base interactions energy: -42.449 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.052 local terms energy: -78.086665 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -124.479949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.479949 (E_RNA) where: Base-Base interactions energy: -48.388 where: short stacking energy: -48.222 Base-Backbone interact. energy: -0.731 local terms energy: -75.360809 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -386.656773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656773 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.105 local terms energy: -117.142313 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -393.835248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.835248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.835248 (E_RNA) where: Base-Base interactions energy: -259.914 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.027 local terms energy: -133.894270 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -380.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.680756 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.100 local terms energy: -125.091788 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -360.622649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.622649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.622649 (E_RNA) where: Base-Base interactions energy: -246.609 where: short stacking energy: -107.179 Base-Backbone interact. energy: -0.001 local terms energy: -114.012411 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -33.702 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -331.564268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564268 (E_RNA) where: Base-Base interactions energy: -226.001 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.766 local terms energy: -104.797230 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -317.645048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.645048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645048 (E_RNA) where: Base-Base interactions energy: -212.881 where: short stacking energy: -85.402 Base-Backbone interact. energy: -0.853 local terms energy: -103.911027 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -278.603845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.603845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.603845 (E_RNA) where: Base-Base interactions energy: -171.870 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.421 local terms energy: -106.312491 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -113.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.409129 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -31.158 Base-Backbone interact. energy: -1.345 local terms energy: -76.202240 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -111.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.202651 (E_RNA) where: Base-Base interactions energy: -42.909 where: short stacking energy: -38.495 Base-Backbone interact. energy: -0.323 local terms energy: -67.970826 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -4.538 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: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -116.514858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.514858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.514858 (E_RNA) where: Base-Base interactions energy: -33.769 where: short stacking energy: -33.078 Base-Backbone interact. energy: -0.518 local terms energy: -82.227708 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -389.717219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.717219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717219 (E_RNA) where: Base-Base interactions energy: -266.021 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.616 local terms energy: -123.080254 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -34.965 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -387.506827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.506827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.506827 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.406 local terms energy: -121.346324 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.620 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -375.988346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.988346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.988346 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.111 local terms energy: -116.029853 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -11.189 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -346.849920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.849920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.849920 (E_RNA) where: Base-Base interactions energy: -235.716 where: short stacking energy: -98.290 Base-Backbone interact. energy: -1.348 local terms energy: -109.785608 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -336.104230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.104230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.104230 (E_RNA) where: Base-Base interactions energy: -224.242 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.702 local terms energy: -111.160665 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -341.594936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.594936 (E_RNA) where: Base-Base interactions energy: -239.433 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.252 local terms energy: -101.910386 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -22.005 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -255.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.049684 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.569 local terms energy: -92.876882 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -129.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.351252 (E_RNA) where: Base-Base interactions energy: -62.622 where: short stacking energy: -52.757 Base-Backbone interact. energy: -0.137 local terms energy: -66.592326 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -129.203573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.203573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.203573 (E_RNA) where: Base-Base interactions energy: -59.098 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.775 local terms energy: -69.330348 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -105.915585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.915585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.915585 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -38.220 Base-Backbone interact. energy: 0.832 local terms energy: -65.340378 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -7.012 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: 211 Temperature: 0.900000 Total energy: -389.194779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.194779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.194779 (E_RNA) where: Base-Base interactions energy: -258.493 where: short stacking energy: -113.308 Base-Backbone interact. energy: -1.011 local terms energy: -129.690294 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -385.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.890010 (E_RNA) where: Base-Base interactions energy: -263.110 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.612 local terms energy: -122.167518 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -377.071309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.071309 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.027 local terms energy: -120.313269 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -364.923501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923501 (E_RNA) where: Base-Base interactions energy: -248.561 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.001 local terms energy: -116.360962 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -335.933471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.933471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.933471 (E_RNA) where: Base-Base interactions energy: -234.949 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.365 local terms energy: -100.619448 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -329.592875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592875 (E_RNA) where: Base-Base interactions energy: -229.365 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.007 local terms energy: -100.221530 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -265.596152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.596152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.596152 (E_RNA) where: Base-Base interactions energy: -164.229 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.154 local terms energy: -101.212739 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -16.492 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -113.655025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.655025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.655025 (E_RNA) where: Base-Base interactions energy: -37.656 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.509 local terms energy: -75.489673 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -111.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206785 (E_RNA) where: Base-Base interactions energy: -43.919 where: short stacking energy: -43.919 Base-Backbone interact. energy: 0.872 local terms energy: -68.159542 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -1.871 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: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -108.868884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.868884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.868884 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -39.706 Base-Backbone interact. energy: -0.330 local terms energy: -64.997915 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -394.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.874797 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.631 local terms energy: -129.429341 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -389.504004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.504004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.504004 (E_RNA) where: Base-Base interactions energy: -257.889 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.125 local terms energy: -131.490390 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -373.841083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.841083 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.090 local terms energy: -115.614696 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -366.388081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.388081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388081 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.308 local terms energy: -114.101463 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -336.102081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.102081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.102081 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.241 local terms energy: -106.749936 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -325.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.292810 (E_RNA) where: Base-Base interactions energy: -225.854 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.026 local terms energy: -99.413274 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -29.599 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -254.034033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.034033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.034033 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.174 local terms energy: -94.271111 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -134.255208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.255208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.255208 (E_RNA) where: Base-Base interactions energy: -76.764 where: short stacking energy: -44.921 Base-Backbone interact. energy: 0.760 local terms energy: -58.251330 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -0.115 tors. eta vs tors. theta energy: -3.506 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -121.515513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.515513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.515513 (E_RNA) where: Base-Base interactions energy: -50.043 where: short stacking energy: -32.677 Base-Backbone interact. energy: 1.194 local terms energy: -72.666081 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -114.351644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.351644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.351644 (E_RNA) where: Base-Base interactions energy: -42.943 where: short stacking energy: -42.943 Base-Backbone interact. energy: 1.380 local terms energy: -72.788698 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -389.042570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.042570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.042570 (E_RNA) where: Base-Base interactions energy: -257.878 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.730 local terms energy: -130.434166 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -376.121848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.121848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121848 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.009 local terms energy: -119.026692 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.862 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -374.478759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.478759 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.374 local terms energy: -113.676559 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -374.492842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.492842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.492842 (E_RNA) where: Base-Base interactions energy: -254.961 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.031 local terms energy: -119.500451 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -36.121 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -328.154209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.154209 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -99.996 Base-Backbone interact. energy: -0.083 local terms energy: -109.224497 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -30.412 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -319.323476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.323476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.323476 (E_RNA) where: Base-Base interactions energy: -222.581 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.022 local terms energy: -96.720155 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -261.716789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.716789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716789 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.316 local terms energy: -93.280724 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -21.631 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -117.926121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.926121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.926121 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -37.833 Base-Backbone interact. energy: 0.606 local terms energy: -77.323974 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -117.309990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.309990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.309990 (E_RNA) where: Base-Base interactions energy: -44.504 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.216 local terms energy: -72.590587 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -113.999494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.999494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.999494 (E_RNA) where: Base-Base interactions energy: -31.247 where: short stacking energy: -30.218 Base-Backbone interact. energy: -1.800 local terms energy: -80.952776 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -392.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.927966 (E_RNA) where: Base-Base interactions energy: -273.622 where: short stacking energy: -125.261 Base-Backbone interact. energy: -0.000 local terms energy: -119.305559 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.213 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -390.244782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.244782 (E_RNA) where: Base-Base interactions energy: -261.804 where: short stacking energy: -120.383 Base-Backbone interact. energy: -2.435 local terms energy: -126.006209 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -392.470506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.470506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.470506 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.178 local terms energy: -126.802075 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.865 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -370.524340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.524340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.524340 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.074 local terms energy: -121.712664 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -331.531920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531920 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.253 local terms energy: -107.051351 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -27.850 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -318.932077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.932077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.932077 (E_RNA) where: Base-Base interactions energy: -216.080 where: short stacking energy: -83.254 Base-Backbone interact. energy: -0.122 local terms energy: -102.729345 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -270.278828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.278828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.278828 (E_RNA) where: Base-Base interactions energy: -174.086 where: short stacking energy: -73.324 Base-Backbone interact. energy: -1.184 local terms energy: -95.008137 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -18.623 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -119.624248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.624248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.624248 (E_RNA) where: Base-Base interactions energy: -48.210 where: short stacking energy: -37.315 Base-Backbone interact. energy: -0.517 local terms energy: -70.897830 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -1.467 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: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -113.666064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.666064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.666064 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -40.190 Base-Backbone interact. energy: -0.051 local terms energy: -72.835937 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -101.144862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.144862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.144862 (E_RNA) where: Base-Base interactions energy: -38.192 where: short stacking energy: -28.227 Base-Backbone interact. energy: 0.034 local terms energy: -62.987066 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -393.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.660369 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.141 local terms energy: -131.577605 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -388.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.422031 (E_RNA) where: Base-Base interactions energy: -265.107 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.080 local terms energy: -123.235065 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -378.508007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.508007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.508007 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.435 local terms energy: -116.529061 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -340.181079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.181079 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.671 local terms energy: -104.905051 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -20.283 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -364.344991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.344991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.344991 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.448 local terms energy: -113.007428 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -318.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.833585 (E_RNA) where: Base-Base interactions energy: -217.981 where: short stacking energy: -94.057 Base-Backbone interact. energy: 2.491 local terms energy: -103.343620 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -250.103373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.103373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.103373 (E_RNA) where: Base-Base interactions energy: -156.460 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.279 local terms energy: -93.363864 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -137.933575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.933575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.933575 (E_RNA) where: Base-Base interactions energy: -59.768 where: short stacking energy: -46.998 Base-Backbone interact. energy: 1.008 local terms energy: -79.173898 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -107.600163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.600163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.600163 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -26.063 Base-Backbone interact. energy: -1.445 local terms energy: -66.222134 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -105.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.666182 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -36.878 Base-Backbone interact. energy: 2.027 local terms energy: -59.042964 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -399.078648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.078648 (E_RNA) where: Base-Base interactions energy: -270.736 where: short stacking energy: -122.487 Base-Backbone interact. energy: 0.011 local terms energy: -128.353686 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -385.775112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.775112 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.023 local terms energy: -120.840304 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -39.957 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -376.901449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.901449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.901449 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.001 local terms energy: -119.712547 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -333.998446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998446 (E_RNA) where: Base-Base interactions energy: -238.894 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.081 local terms energy: -95.023529 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -327.347064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.347064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.347064 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.170 local terms energy: -108.147527 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -345.525201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.525201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.525201 (E_RNA) where: Base-Base interactions energy: -232.094 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.171 local terms energy: -113.259908 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -235.979367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.979367 (E_RNA) where: Base-Base interactions energy: -137.250 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.746 local terms energy: -97.983391 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -135.202514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.202514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.202514 (E_RNA) where: Base-Base interactions energy: -49.371 where: short stacking energy: -48.995 Base-Backbone interact. energy: -0.429 local terms energy: -85.402510 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -102.914234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.914234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.914234 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.215 local terms energy: -48.264468 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -106.212631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.212631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.212631 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.109 local terms energy: -72.037330 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 1.183 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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -382.528761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.528761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.528761 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.375 local terms energy: -120.625893 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -399.121235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.121235 (E_RNA) where: Base-Base interactions energy: -270.078 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.717 local terms energy: -128.326709 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.907 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -377.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068089 (E_RNA) where: Base-Base interactions energy: -265.585 where: short stacking energy: -112.886 Base-Backbone interact. energy: -1.487 local terms energy: -109.996078 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -332.602611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.602611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.602611 (E_RNA) where: Base-Base interactions energy: -222.548 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.889 local terms energy: -109.165306 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -321.398004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.398004 (E_RNA) where: Base-Base interactions energy: -221.363 where: short stacking energy: -100.224 Base-Backbone interact. energy: -0.727 local terms energy: -99.307723 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -342.050066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.050066 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -91.107 Base-Backbone interact. energy: 0.644 local terms energy: -101.055165 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -240.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.156085 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.270 local terms energy: -85.105004 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -133.195544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.195544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.195544 (E_RNA) where: Base-Base interactions energy: -64.099 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.282 local terms energy: -68.815147 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -114.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.127788 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -31.060 Base-Backbone interact. energy: -1.226 local terms energy: -71.700311 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -1.572 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -124.717101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.717101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.717101 (E_RNA) where: Base-Base interactions energy: -48.337 where: short stacking energy: -47.691 Base-Backbone interact. energy: -0.140 local terms energy: -76.239990 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -389.064198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.064198 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -112.678 Base-Backbone interact. energy: -0.489 local terms energy: -137.880898 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -383.293559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.293559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.293559 (E_RNA) where: Base-Base interactions energy: -258.604 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.104 local terms energy: -124.586287 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -366.694180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694180 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.972 local terms energy: -117.898921 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -324.927896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.927896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.927896 (E_RNA) where: Base-Base interactions energy: -209.954 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.220 local terms energy: -114.754211 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -27.179 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -354.554197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.554197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.554197 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.274 local terms energy: -113.056479 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -325.357182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.357182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.357182 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.011 local terms energy: -103.590329 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -30.260 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -258.715688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.715688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.715688 (E_RNA) where: Base-Base interactions energy: -171.753 where: short stacking energy: -78.812 Base-Backbone interact. energy: -1.064 local terms energy: -85.898771 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -17.269 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -130.254705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.254705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.254705 (E_RNA) where: Base-Base interactions energy: -54.020 where: short stacking energy: -41.015 Base-Backbone interact. energy: 0.170 local terms energy: -76.404489 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -108.847938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.847938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.847938 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -28.085 Base-Backbone interact. energy: -1.388 local terms energy: -69.876832 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -110.547711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.547711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.547711 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.196 local terms energy: -68.332183 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -391.661388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.661388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661388 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.604 local terms energy: -123.317199 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.796566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796566 (E_RNA) where: Base-Base interactions energy: -265.614 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.779 local terms energy: -118.403666 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -379.546891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.546891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.546891 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.835 local terms energy: -115.961467 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -373.264201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.264201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264201 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -108.817 Base-Backbone interact. energy: -0.655 local terms energy: -121.825024 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.746 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -314.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.169705 (E_RNA) where: Base-Base interactions energy: -216.138 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.901 local terms energy: -97.131496 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -312.878766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.878766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.878766 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.972 local terms energy: -90.947135 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -227.122542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.122542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.122542 (E_RNA) where: Base-Base interactions energy: -136.201 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.945 local terms energy: -89.977173 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -18.299 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -133.211199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.211199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.211199 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.070 local terms energy: -64.135157 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -121.616381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.616381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.616381 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -31.211 Base-Backbone interact. energy: -0.184 local terms energy: -77.967773 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -0.737 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -110.322875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.322875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.322875 (E_RNA) where: Base-Base interactions energy: -52.453 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.414 local terms energy: -57.456214 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -390.489229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.489229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.489229 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.669 local terms energy: -129.533712 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -390.554055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554055 (E_RNA) where: Base-Base interactions energy: -264.000 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.020 local terms energy: -126.533961 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.447 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -366.889028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.889028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889028 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.311 local terms energy: -121.740625 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.608 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -362.519417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.519417 (E_RNA) where: Base-Base interactions energy: -247.143 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.169 local terms energy: -115.207416 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -320.486724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.486724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.486724 (E_RNA) where: Base-Base interactions energy: -216.474 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.012 local terms energy: -104.001509 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -306.118150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.118150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.118150 (E_RNA) where: Base-Base interactions energy: -198.226 where: short stacking energy: -79.670 Base-Backbone interact. energy: -1.179 local terms energy: -106.713199 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -230.820360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.820360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.820360 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.429 local terms energy: -89.190119 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -9.979 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -116.851849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851849 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.591 local terms energy: -71.398447 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -109.264577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264577 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -38.952 Base-Backbone interact. energy: 0.370 local terms energy: -70.682895 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -4.869 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -121.287988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.287988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.287988 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.054 local terms energy: -73.597278 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -388.484670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.484670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.484670 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.636 local terms energy: -122.018885 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -386.084065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.084065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084065 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.313 local terms energy: -119.592096 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -380.282879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.282879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.282879 (E_RNA) where: Base-Base interactions energy: -264.399 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.026 local terms energy: -115.858319 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -375.982448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.982448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.982448 (E_RNA) where: Base-Base interactions energy: -261.392 where: short stacking energy: -111.377 Base-Backbone interact. energy: -1.347 local terms energy: -113.244066 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -330.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.863270 (E_RNA) where: Base-Base interactions energy: -225.073 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.553 local terms energy: -105.237467 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -30.499 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -308.307142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.307142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307142 (E_RNA) where: Base-Base interactions energy: -211.736 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.050 local terms energy: -96.520862 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -236.039681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.039681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.039681 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.820 local terms energy: -94.787513 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -21.718 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -120.047456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.047456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.047456 (E_RNA) where: Base-Base interactions energy: -50.191 where: short stacking energy: -34.589 Base-Backbone interact. energy: 3.763 local terms energy: -73.619001 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -115.704432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.704432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.704432 (E_RNA) where: Base-Base interactions energy: -41.953 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.292 local terms energy: -73.459480 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -3.417 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: 221 Temperature: 1.350000 Total energy: -107.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.132231 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -35.738 Base-Backbone interact. energy: 1.017 local terms energy: -72.410641 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -387.849819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.849819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.849819 (E_RNA) where: Base-Base interactions energy: -264.143 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.634 local terms energy: -123.072742 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -375.442807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.442807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.442807 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.012 local terms energy: -112.128423 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -386.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103907 (E_RNA) where: Base-Base interactions energy: -263.033 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.029 local terms energy: -123.041938 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -381.231381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.231381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.231381 (E_RNA) where: Base-Base interactions energy: -254.034 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.002 local terms energy: -127.195235 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -331.894621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.894621 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -96.197 Base-Backbone interact. energy: -0.897 local terms energy: -113.895020 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -324.060248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.060248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.060248 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.227 local terms energy: -101.685057 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -256.405648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.405648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.405648 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.736 local terms energy: -95.878695 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -136.374897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.374897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.374897 (E_RNA) where: Base-Base interactions energy: -55.528 where: short stacking energy: -54.686 Base-Backbone interact. energy: 0.891 local terms energy: -81.737363 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -6.672 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -118.638300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.638300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.638300 (E_RNA) where: Base-Base interactions energy: -30.229 where: short stacking energy: -30.229 Base-Backbone interact. energy: -0.082 local terms energy: -88.327439 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -109.416727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.416727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.416727 (E_RNA) where: Base-Base interactions energy: -55.350 where: short stacking energy: -45.616 Base-Backbone interact. energy: 2.941 local terms energy: -57.007884 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -387.470667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.470667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.470667 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.442 local terms energy: -123.686672 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.391 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: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -391.486095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486095 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -125.355 Base-Backbone interact. energy: -1.085 local terms energy: -125.126049 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -376.447574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.447574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.447574 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.253 local terms energy: -113.034899 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -363.589461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.589461 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.550 local terms energy: -117.252408 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -335.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.763605 (E_RNA) where: Base-Base interactions energy: -222.884 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.008 local terms energy: -112.872132 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -317.923446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923446 (E_RNA) where: Base-Base interactions energy: -212.251 where: short stacking energy: -80.347 Base-Backbone interact. energy: -0.242 local terms energy: -105.430029 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.684 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -266.207317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.207317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.207317 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -82.240 Base-Backbone interact. energy: 2.086 local terms energy: -97.601294 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -135.869522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.869522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.869522 (E_RNA) where: Base-Base interactions energy: -59.019 where: short stacking energy: -44.746 Base-Backbone interact. energy: 1.903 local terms energy: -78.753743 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -8.838 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -120.658696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.658696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.658696 (E_RNA) where: Base-Base interactions energy: -55.524 where: short stacking energy: -35.438 Base-Backbone interact. energy: 0.798 local terms energy: -65.932231 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -8.499 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: 223 Temperature: 1.350000 Total energy: -107.085305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.085305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.085305 (E_RNA) where: Base-Base interactions energy: -28.443 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.219 local terms energy: -78.423180 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -395.369905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.369905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.369905 (E_RNA) where: Base-Base interactions energy: -264.157 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.548 local terms energy: -130.664394 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -383.460736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460736 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -116.720 Base-Backbone interact. energy: -1.748 local terms energy: -122.347151 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -370.897755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.897755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.897755 (E_RNA) where: Base-Base interactions energy: -255.314 where: short stacking energy: -109.147 Base-Backbone interact. energy: -0.016 local terms energy: -115.567421 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.806 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -373.887052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.887052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.887052 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.070 local terms energy: -120.614563 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -336.109716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109716 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.020 local terms energy: -111.946291 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -14.225 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -321.316663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.316663 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.275 local terms energy: -105.050251 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -256.506649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.506649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.506649 (E_RNA) where: Base-Base interactions energy: -153.124 where: short stacking energy: -75.975 Base-Backbone interact. energy: 1.027 local terms energy: -104.409831 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -131.999431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.999431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.999431 (E_RNA) where: Base-Base interactions energy: -64.426 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.620 local terms energy: -66.952879 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -121.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.053743 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.592 local terms energy: -66.622291 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -100.050369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.050369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.050369 (E_RNA) where: Base-Base interactions energy: -24.583 where: short stacking energy: -23.764 Base-Backbone interact. energy: 0.557 local terms energy: -76.024142 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -10.568 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -390.941908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.941908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.941908 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.236 local terms energy: -130.122808 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -387.744986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.744986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.744986 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -117.794 Base-Backbone interact. energy: -1.053 local terms energy: -126.373158 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -364.281772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.281772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.281772 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.485 local terms energy: -121.486034 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -342.566231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.566231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.566231 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -94.113 Base-Backbone interact. energy: -0.004 local terms energy: -111.834277 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.859 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -370.025041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.025041 (E_RNA) where: Base-Base interactions energy: -254.212 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.172 local terms energy: -115.641110 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -264.438242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.438242 (E_RNA) where: Base-Base interactions energy: -156.954 where: short stacking energy: -78.240 Base-Backbone interact. energy: -0.907 local terms energy: -106.577249 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -23.315 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -315.842677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.842677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.842677 (E_RNA) where: Base-Base interactions energy: -211.121 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.591 local terms energy: -104.129963 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -123.699822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.699822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.699822 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.145 local terms energy: -86.442456 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -7.397 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -127.198174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.198174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.198174 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -43.025 Base-Backbone interact. energy: -0.165 local terms energy: -71.258989 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -125.075795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.075795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.075795 (E_RNA) where: Base-Base interactions energy: -56.143 where: short stacking energy: -48.304 Base-Backbone interact. energy: -0.277 local terms energy: -68.656047 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -386.645930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645930 (E_RNA) where: Base-Base interactions energy: -268.830 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.097 local terms energy: -117.718611 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -380.731160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731160 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.094 local terms energy: -113.965254 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -339.573184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573184 (E_RNA) where: Base-Base interactions energy: -231.607 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.101 local terms energy: -107.864916 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -363.522522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.522522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.522522 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.001 local terms energy: -105.870952 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -376.060460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.060460 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.788 local terms energy: -124.450439 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -266.148830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.148830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.148830 (E_RNA) where: Base-Base interactions energy: -167.509 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.099 local terms energy: -98.540863 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.822 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -311.052054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.052054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.052054 (E_RNA) where: Base-Base interactions energy: -204.269 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.368 local terms energy: -106.414875 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -24.669 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -113.601779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.601779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.601779 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -37.207 Base-Backbone interact. energy: 0.258 local terms energy: -68.469119 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -113.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.396069 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.208 local terms energy: -76.048707 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -105.792448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792448 (E_RNA) where: Base-Base interactions energy: -44.892 where: short stacking energy: -44.074 Base-Backbone interact. energy: 2.123 local terms energy: -63.022676 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -387.887421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887421 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.149 local terms energy: -127.328008 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.038 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -386.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189377 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.004 local terms energy: -128.550131 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.117 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -338.369250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.369250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.369250 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.280 local terms energy: -107.689432 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -369.946958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.946958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.946958 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -116.343 Base-Backbone interact. energy: -0.331 local terms energy: -115.387562 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -359.521152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.521152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.521152 (E_RNA) where: Base-Base interactions energy: -250.729 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.857 local terms energy: -107.935574 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -302.806706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.806706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.806706 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -78.637 Base-Backbone interact. energy: -0.520 local terms energy: -93.505396 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -23.398 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -264.122430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.122430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.122430 (E_RNA) where: Base-Base interactions energy: -173.444 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.748 local terms energy: -89.929933 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -136.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.441194 (E_RNA) where: Base-Base interactions energy: -53.391 where: short stacking energy: -39.723 Base-Backbone interact. energy: -0.268 local terms energy: -82.781963 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -121.267156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.267156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.267156 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.226 local terms energy: -73.612901 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -103.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.961697 (E_RNA) where: Base-Base interactions energy: -35.512 where: short stacking energy: -28.982 Base-Backbone interact. energy: 0.006 local terms energy: -68.456181 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -389.753814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.753814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.753814 (E_RNA) where: Base-Base interactions energy: -263.315 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.244 local terms energy: -126.194542 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -382.694181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694181 (E_RNA) where: Base-Base interactions energy: -261.086 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.001 local terms energy: -121.606902 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -381.256599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256599 (E_RNA) where: Base-Base interactions energy: -263.513 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.003 local terms energy: -117.740933 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -329.410178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.410178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.410178 (E_RNA) where: Base-Base interactions energy: -217.642 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.595 local terms energy: -111.173299 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -355.690267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.690267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.690267 (E_RNA) where: Base-Base interactions energy: -247.148 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.015 local terms energy: -108.526811 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -294.873121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.873121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.873121 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.402 local terms energy: -93.336868 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -25.649 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -265.716322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.716322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.716322 (E_RNA) where: Base-Base interactions energy: -163.128 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.290 local terms energy: -102.297808 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -23.880 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -133.426284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.426284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.426284 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -43.012 Base-Backbone interact. energy: -0.147 local terms energy: -72.203927 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -115.056148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.056148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.056148 (E_RNA) where: Base-Base interactions energy: -49.540 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.389 local terms energy: -65.126604 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -108.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.121478 (E_RNA) where: Base-Base interactions energy: -37.284 where: short stacking energy: -34.073 Base-Backbone interact. energy: -1.234 local terms energy: -69.603858 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -391.551730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551730 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -117.801 Base-Backbone interact. energy: -2.501 local terms energy: -121.085654 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -394.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267760 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.080 local terms energy: -128.191523 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.435 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -377.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.746982 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.001 local terms energy: -118.831788 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -363.436013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.436013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.436013 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.056 local terms energy: -108.561630 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -332.495523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.495523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.495523 (E_RNA) where: Base-Base interactions energy: -229.698 where: short stacking energy: -94.900 Base-Backbone interact. energy: 0.119 local terms energy: -102.916366 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -25.060 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -310.094130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.094130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.094130 (E_RNA) where: Base-Base interactions energy: -206.903 where: short stacking energy: -86.039 Base-Backbone interact. energy: -2.265 local terms energy: -100.925689 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -26.733 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -254.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.445471 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.318 local terms energy: -89.883240 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -129.810636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.810636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.810636 (E_RNA) where: Base-Base interactions energy: -65.218 where: short stacking energy: -39.219 Base-Backbone interact. energy: 0.281 local terms energy: -64.874082 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: 2.291 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -123.708603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.708603 (E_RNA) where: Base-Base interactions energy: -47.701 where: short stacking energy: -33.615 Base-Backbone interact. energy: 0.798 local terms energy: -76.805282 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -0.041 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -115.069999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.069999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.069999 (E_RNA) where: Base-Base interactions energy: -54.713 where: short stacking energy: -25.128 Base-Backbone interact. energy: -0.737 local terms energy: -59.620142 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -393.572215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.572215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.572215 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.000 local terms energy: -122.677087 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.857 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -393.537697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.537697 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.800 local terms energy: -124.190988 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -385.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449423 (E_RNA) where: Base-Base interactions energy: -253.443 where: short stacking energy: -124.029 Base-Backbone interact. energy: -0.643 local terms energy: -131.363007 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -382.687118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.687118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687118 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.500 local terms energy: -120.242300 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -309.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.912506 (E_RNA) where: Base-Base interactions energy: -208.339 where: short stacking energy: -86.021 Base-Backbone interact. energy: -1.308 local terms energy: -100.266053 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -325.566919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.566919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.566919 (E_RNA) where: Base-Base interactions energy: -212.627 where: short stacking energy: -96.718 Base-Backbone interact. energy: 1.895 local terms energy: -114.835657 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -27.032 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -269.282856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.282856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.282856 (E_RNA) where: Base-Base interactions energy: -172.176 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.178 local terms energy: -96.929049 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -129.486893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.486893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.486893 (E_RNA) where: Base-Base interactions energy: -48.228 where: short stacking energy: -46.615 Base-Backbone interact. energy: 0.278 local terms energy: -81.536617 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.467 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -111.955447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.955447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.955447 (E_RNA) where: Base-Base interactions energy: -42.480 where: short stacking energy: -34.669 Base-Backbone interact. energy: 0.920 local terms energy: -70.394902 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -99.741740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.741740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.741740 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.293 local terms energy: -66.021851 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -397.440618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.440618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.440618 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.414 local terms energy: -128.697041 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -384.601842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.601842 (E_RNA) where: Base-Base interactions energy: -259.459 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.058 local terms energy: -125.084954 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -385.167824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.167824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167824 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.562 local terms energy: -127.352253 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -374.120959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.120959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.120959 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.199 local terms energy: -109.334515 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -328.952694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.952694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.952694 (E_RNA) where: Base-Base interactions energy: -226.250 where: short stacking energy: -86.379 Base-Backbone interact. energy: -2.406 local terms energy: -100.296396 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -24.681 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: 231 Temperature: 1.150000 Total energy: -301.854304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.854304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.854304 (E_RNA) where: Base-Base interactions energy: -198.825 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.789 local terms energy: -102.240674 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -4.604 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -266.810572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.810572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.810572 (E_RNA) where: Base-Base interactions energy: -172.507 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.460 local terms energy: -93.843663 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -20.268 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -117.027248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.027248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.027248 (E_RNA) where: Base-Base interactions energy: -52.233 where: short stacking energy: -39.295 Base-Backbone interact. energy: -1.319 local terms energy: -63.474955 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -3.973 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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -110.115887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.115887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.115887 (E_RNA) where: Base-Base interactions energy: -40.397 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.161 local terms energy: -69.557704 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -5.151 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -113.890417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.890417 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -34.213 Base-Backbone interact. energy: 1.824 local terms energy: -73.694482 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -390.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774471 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.046 local terms energy: -117.903647 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -385.939486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.939486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.939486 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -108.601 Base-Backbone interact. energy: -0.275 local terms energy: -119.765806 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -375.182966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.182966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.182966 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.789 local terms energy: -116.677605 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -366.771351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.771351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771351 (E_RNA) where: Base-Base interactions energy: -239.001 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.159 local terms energy: -127.611541 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.945 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -326.330146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.330146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.330146 (E_RNA) where: Base-Base interactions energy: -223.758 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.185 local terms energy: -102.386206 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -316.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.976072 (E_RNA) where: Base-Base interactions energy: -204.703 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.083 local terms energy: -112.189461 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -275.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.759309 (E_RNA) where: Base-Base interactions energy: -183.209 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.014 local terms energy: -92.536619 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -26.996 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: 232 Temperature: 1.250000 Total energy: -117.167800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.167800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.167800 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -35.611 Base-Backbone interact. energy: 0.329 local terms energy: -80.131350 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -4.337 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -113.916627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.916627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.916627 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -37.285 Base-Backbone interact. energy: 0.693 local terms energy: -67.574617 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -101.855257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.855257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.855257 (E_RNA) where: Base-Base interactions energy: -33.225 where: short stacking energy: -24.260 Base-Backbone interact. energy: -1.768 local terms energy: -66.862189 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -384.429771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.429771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.429771 (E_RNA) where: Base-Base interactions energy: -261.195 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.047 local terms energy: -123.187386 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -388.795171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795171 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.440 local terms energy: -128.331964 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.033 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -390.921180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921180 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.462 local terms energy: -126.450089 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.774 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -342.391408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.391408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.391408 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.043 local terms energy: -106.293288 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -361.293015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.293015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.293015 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.060 local terms energy: -116.832565 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -31.451 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -302.223507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.223507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.223507 (E_RNA) where: Base-Base interactions energy: -205.275 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.422 local terms energy: -96.526880 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -256.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.057958 (E_RNA) where: Base-Base interactions energy: -156.618 where: short stacking energy: -75.397 Base-Backbone interact. energy: 0.043 local terms energy: -99.483050 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -131.676925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.676925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.676925 (E_RNA) where: Base-Base interactions energy: -54.595 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.749 local terms energy: -76.332952 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -12.937 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: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -119.789893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.789893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.789893 (E_RNA) where: Base-Base interactions energy: -49.232 where: short stacking energy: -44.155 Base-Backbone interact. energy: 0.086 local terms energy: -70.643451 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -111.941415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.941415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.941415 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.113 local terms energy: -74.184706 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -386.089990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089990 (E_RNA) where: Base-Base interactions energy: -260.959 where: short stacking energy: -121.268 Base-Backbone interact. energy: -0.006 local terms energy: -125.125598 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -381.484683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.484683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.484683 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.243 local terms energy: -124.301953 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -15.341 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -388.380326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.380326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.380326 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -119.936 Base-Backbone interact. energy: 0.294 local terms energy: -125.076433 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.254 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: 234 Temperature: 1.050000 Total energy: -336.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.200481 (E_RNA) where: Base-Base interactions energy: -233.852 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.228 local terms energy: -102.120578 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -353.279501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279501 (E_RNA) where: Base-Base interactions energy: -237.746 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.283 local terms energy: -115.250533 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -326.346535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.346535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.346535 (E_RNA) where: Base-Base interactions energy: -214.748 where: short stacking energy: -90.887 Base-Backbone interact. energy: 0.250 local terms energy: -111.848548 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -25.721 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -228.108951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.108951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.108951 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.076 local terms energy: -84.762163 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -11.566 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -123.453225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.453225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.453225 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -35.601 Base-Backbone interact. energy: 1.740 local terms energy: -75.029910 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -108.453005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.453005 (E_RNA) where: Base-Base interactions energy: -36.731 where: short stacking energy: -36.509 Base-Backbone interact. energy: -1.649 local terms energy: -70.073558 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: 2.959 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -108.206356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.206356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.206356 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.278 local terms energy: -57.369828 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -389.921894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.921894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.921894 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.122 local terms energy: -123.228375 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -380.625416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625416 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.588 local terms energy: -122.787772 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -370.716608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.716608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.716608 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.002 local terms energy: -119.898930 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -369.038326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.038326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.038326 (E_RNA) where: Base-Base interactions energy: -246.992 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.063 local terms energy: -121.982733 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -343.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.656159 (E_RNA) where: Base-Base interactions energy: -227.767 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.276 local terms energy: -115.613986 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -331.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.747868 (E_RNA) where: Base-Base interactions energy: -217.823 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.219 local terms energy: -113.705783 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.207 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -248.444391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.444391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.444391 (E_RNA) where: Base-Base interactions energy: -160.836 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.663 local terms energy: -86.945448 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -19.165 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -134.475716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.475716 (E_RNA) where: Base-Base interactions energy: -55.285 where: short stacking energy: -26.913 Base-Backbone interact. energy: -0.968 local terms energy: -78.222030 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -115.592340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.592340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.592340 (E_RNA) where: Base-Base interactions energy: -48.498 where: short stacking energy: -31.197 Base-Backbone interact. energy: -0.167 local terms energy: -66.927861 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -7.275 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -107.342771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.342771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.342771 (E_RNA) where: Base-Base interactions energy: -44.825 where: short stacking energy: -21.946 Base-Backbone interact. energy: -0.377 local terms energy: -62.140913 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -393.344646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344646 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -113.507 Base-Backbone interact. energy: -1.008 local terms energy: -126.490838 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.174 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: 236 Temperature: 0.950000 Total energy: -378.702646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.702646 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -111.771 Base-Backbone interact. energy: -0.247 local terms energy: -124.422753 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -385.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.542110 (E_RNA) where: Base-Base interactions energy: -262.367 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.022 local terms energy: -123.152826 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -377.717088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.717088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.717088 (E_RNA) where: Base-Base interactions energy: -258.570 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.071 local terms energy: -119.076047 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -342.876985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.876985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.876985 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -100.397 Base-Backbone interact. energy: -2.594 local terms energy: -114.770048 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -330.190498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190498 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.659 local terms energy: -115.993118 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -237.117429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.117429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.117429 (E_RNA) where: Base-Base interactions energy: -144.398 where: short stacking energy: -69.861 Base-Backbone interact. energy: -1.145 local terms energy: -91.574590 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -16.230 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -140.665547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.665547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.665547 (E_RNA) where: Base-Base interactions energy: -72.442 where: short stacking energy: -36.423 Base-Backbone interact. energy: 3.198 local terms energy: -71.421151 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -117.935511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.935511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.935511 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -22.785 Base-Backbone interact. energy: 1.391 local terms energy: -76.975218 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -7.456 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -103.995010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.995010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.995010 (E_RNA) where: Base-Base interactions energy: -28.965 where: short stacking energy: -25.834 Base-Backbone interact. energy: -0.311 local terms energy: -74.718614 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -385.305694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.305694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.305694 (E_RNA) where: Base-Base interactions energy: -269.927 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.003 local terms energy: -115.376112 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -392.343705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343705 (E_RNA) where: Base-Base interactions energy: -275.786 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.165 local terms energy: -116.393084 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.966 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -371.285749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.285749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.285749 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.043 local terms energy: -120.115483 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -32.586 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -365.732521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.732521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.732521 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.020 local terms energy: -118.117734 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -31.601 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -323.561426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561426 (E_RNA) where: Base-Base interactions energy: -211.953 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.337 local terms energy: -111.271883 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -18.970 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -322.303682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.303682 (E_RNA) where: Base-Base interactions energy: -212.522 where: short stacking energy: -86.325 Base-Backbone interact. energy: -0.291 local terms energy: -109.491266 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -224.788071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.788071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.788071 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.496 local terms energy: -82.161720 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -10.039 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -128.473866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.473866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.473866 (E_RNA) where: Base-Base interactions energy: -55.964 where: short stacking energy: -39.069 Base-Backbone interact. energy: -0.179 local terms energy: -72.330804 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -119.121779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.121779 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -37.785 Base-Backbone interact. energy: -0.392 local terms energy: -78.196784 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -4.520 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -121.257999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.257999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.257999 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -28.118 Base-Backbone interact. energy: -0.698 local terms energy: -66.984379 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: 4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -393.677996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.677996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.677996 (E_RNA) where: Base-Base interactions energy: -268.395 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.023 local terms energy: -125.259585 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -378.464875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.464875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.464875 (E_RNA) where: Base-Base interactions energy: -253.529 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.325 local terms energy: -124.610505 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -381.719796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.719796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.719796 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.006 local terms energy: -111.519886 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -366.605045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.605045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605045 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -106.670 Base-Backbone interact. energy: -1.376 local terms energy: -112.192461 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -317.055387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.055387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055387 (E_RNA) where: Base-Base interactions energy: -214.047 where: short stacking energy: -86.163 Base-Backbone interact. energy: 0.340 local terms energy: -103.349207 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -297.064648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.064648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.064648 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -84.234 Base-Backbone interact. energy: -0.139 local terms energy: -105.262427 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -229.836470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.836470 (E_RNA) where: Base-Base interactions energy: -137.568 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.100 local terms energy: -92.168631 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -13.921 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -118.015289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.015289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.015289 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.150 local terms energy: -78.416890 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -126.895817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.895817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.895817 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.349 local terms energy: -83.265279 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -8.093 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -139.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.995031 (E_RNA) where: Base-Base interactions energy: -65.550 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.125 local terms energy: -74.319411 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -393.781537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.781537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.781537 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.882 local terms energy: -132.103203 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -384.157837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.157837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157837 (E_RNA) where: Base-Base interactions energy: -262.302 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.091 local terms energy: -121.764897 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -375.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563788 (E_RNA) where: Base-Base interactions energy: -259.437 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.286 local terms energy: -115.840817 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -361.121164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.121164 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.045 local terms energy: -112.011265 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -325.517072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.517072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.517072 (E_RNA) where: Base-Base interactions energy: -218.309 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.142 local terms energy: -107.066349 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -290.994148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994148 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.112 local terms energy: -98.058830 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -247.912046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.912046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.912046 (E_RNA) where: Base-Base interactions energy: -159.248 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.222 local terms energy: -88.442466 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -120.263968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263968 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.266 local terms energy: -69.034197 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -7.800 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: 239 Temperature: 1.300000 Total energy: -110.270414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.270414 (E_RNA) where: Base-Base interactions energy: -41.118 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.128 local terms energy: -69.025013 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -157.211274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.211274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.211274 (E_RNA) where: Base-Base interactions energy: -82.333 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.182 local terms energy: -74.696394 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -9.336 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -399.807507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.807507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.807507 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -125.240 Base-Backbone interact. energy: 1.665 local terms energy: -124.915440 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -389.088607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.088607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.088607 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.288 local terms energy: -130.699041 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.698 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -385.407183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.407183 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -111.509 Base-Backbone interact. energy: -1.349 local terms energy: -129.139676 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -363.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.383270 (E_RNA) where: Base-Base interactions energy: -239.348 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.758 local terms energy: -123.277720 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -341.416387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.416387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.416387 (E_RNA) where: Base-Base interactions energy: -237.402 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.666 local terms energy: -103.349007 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -29.697 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -324.770820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.770820 (E_RNA) where: Base-Base interactions energy: -218.763 where: short stacking energy: -92.586 Base-Backbone interact. energy: 1.063 local terms energy: -107.070560 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -257.669389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.669389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.669389 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -76.971 Base-Backbone interact. energy: -0.131 local terms energy: -93.589143 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -128.863506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.863506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.863506 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -45.145 Base-Backbone interact. energy: 0.666 local terms energy: -76.029075 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -123.944157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.944157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.944157 (E_RNA) where: Base-Base interactions energy: -54.134 where: short stacking energy: -41.016 Base-Backbone interact. energy: 0.058 local terms energy: -69.868160 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.754 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -106.790111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.790111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.790111 (E_RNA) where: Base-Base interactions energy: -49.179 where: short stacking energy: -29.325 Base-Backbone interact. energy: 0.031 local terms energy: -57.641847 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -391.137615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137615 (E_RNA) where: Base-Base interactions energy: -270.018 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.004 local terms energy: -121.116232 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -398.007168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007168 (E_RNA) where: Base-Base interactions energy: -274.370 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.030 local terms energy: -123.606863 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -379.619918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619918 (E_RNA) where: Base-Base interactions energy: -264.783 where: short stacking energy: -120.109 Base-Backbone interact. energy: -1.674 local terms energy: -113.162578 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -36.178 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -374.130014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.130014 (E_RNA) where: Base-Base interactions energy: -257.065 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.326 local terms energy: -116.738972 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -330.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.284333 (E_RNA) where: Base-Base interactions energy: -227.094 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.736 local terms energy: -102.454360 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.035 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -326.455761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.455761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.455761 (E_RNA) where: Base-Base interactions energy: -217.233 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.114 local terms energy: -109.108948 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -261.292967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.292967 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.222 local terms energy: -90.135810 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -20.142 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -120.448260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448260 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.131 local terms energy: -72.144639 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -4.914 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -123.911732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.911732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.911732 (E_RNA) where: Base-Base interactions energy: -66.487 where: short stacking energy: -37.438 Base-Backbone interact. energy: -0.548 local terms energy: -56.876536 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -121.014469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.014469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.014469 (E_RNA) where: Base-Base interactions energy: -51.925 where: short stacking energy: -51.925 Base-Backbone interact. energy: -0.210 local terms energy: -68.879444 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -5.016 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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -398.652965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.652965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.652965 (E_RNA) where: Base-Base interactions energy: -275.539 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.002 local terms energy: -123.111785 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -391.010167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010167 (E_RNA) where: Base-Base interactions energy: -270.954 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.748 local terms energy: -119.307716 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -16.901 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -368.983231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.983231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983231 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.041 local terms energy: -117.888037 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -376.790394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.790394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.790394 (E_RNA) where: Base-Base interactions energy: -250.863 where: short stacking energy: -106.427 Base-Backbone interact. energy: -0.056 local terms energy: -125.871725 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -314.422670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.422670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422670 (E_RNA) where: Base-Base interactions energy: -215.856 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.187 local terms energy: -98.379418 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -320.919624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.919624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.919624 (E_RNA) where: Base-Base interactions energy: -218.761 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.172 local terms energy: -101.987100 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -212.583374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.583374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.583374 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.535 local terms energy: -83.629832 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -126.573879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.573879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.573879 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -37.542 Base-Backbone interact. energy: 0.111 local terms energy: -85.954979 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -9.144 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: 242 Temperature: 1.300000 Total energy: -111.539041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.539041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.539041 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -36.137 Base-Backbone interact. energy: 0.776 local terms energy: -69.193082 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -3.250 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -114.573210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.573210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.573210 (E_RNA) where: Base-Base interactions energy: -40.821 where: short stacking energy: -40.821 Base-Backbone interact. energy: 1.500 local terms energy: -75.253141 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: 2.406 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -391.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.118946 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.008 local terms energy: -124.757337 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -392.981282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.981282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.981282 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.211 local terms energy: -126.341447 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -382.838921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.838921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.838921 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.002 local terms energy: -125.440433 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -367.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767734 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.583 local terms energy: -115.076885 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -313.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.544343 (E_RNA) where: Base-Base interactions energy: -211.235 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.097 local terms energy: -102.211427 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -311.097152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.097152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.097152 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.404 local terms energy: -94.847082 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -204.585778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.585778 (E_RNA) where: Base-Base interactions energy: -139.108 where: short stacking energy: -52.090 Base-Backbone interact. energy: 1.795 local terms energy: -67.273318 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -122.465889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.465889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.465889 (E_RNA) where: Base-Base interactions energy: -46.606 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.276 local terms energy: -75.584504 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -115.673161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.673161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.673161 (E_RNA) where: Base-Base interactions energy: -42.116 where: short stacking energy: -42.116 Base-Backbone interact. energy: -0.138 local terms energy: -73.419128 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -8.085 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: 243 Temperature: 1.350000 Total energy: -116.857523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.857523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.857523 (E_RNA) where: Base-Base interactions energy: -49.209 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.579 local terms energy: -67.069666 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -4.302 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -398.575884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.575884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.575884 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.002 local terms energy: -127.159505 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -399.696997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696997 (E_RNA) where: Base-Base interactions energy: -282.211 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.044 local terms energy: -117.441346 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -370.541605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541605 (E_RNA) where: Base-Base interactions energy: -252.397 where: short stacking energy: -113.682 Base-Backbone interact. energy: 0.346 local terms energy: -118.490201 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -360.803291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.803291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.803291 (E_RNA) where: Base-Base interactions energy: -243.989 where: short stacking energy: -100.136 Base-Backbone interact. energy: -1.289 local terms energy: -115.525676 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -330.930442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.930442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.930442 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -95.466 Base-Backbone interact. energy: -1.032 local terms energy: -107.069849 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -330.006675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.006675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.006675 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.132 local terms energy: -95.134482 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -22.782 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -199.235107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.235107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.235107 (E_RNA) where: Base-Base interactions energy: -112.107 where: short stacking energy: -53.694 Base-Backbone interact. energy: -0.320 local terms energy: -86.808857 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.891 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -112.615255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.615255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.615255 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -30.047 Base-Backbone interact. energy: 0.920 local terms energy: -67.538162 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -121.311197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.311197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.311197 (E_RNA) where: Base-Base interactions energy: -40.030 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.247 local terms energy: -81.034443 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -96.287871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.287871 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.379 local terms energy: -52.840631 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -396.821627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821627 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -122.720 Base-Backbone interact. energy: -1.136 local terms energy: -126.886086 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -386.872060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.872060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.872060 (E_RNA) where: Base-Base interactions energy: -258.643 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.082 local terms energy: -128.147197 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -381.260951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.260951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.260951 (E_RNA) where: Base-Base interactions energy: -260.046 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.000 local terms energy: -121.214836 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -362.767202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.767202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767202 (E_RNA) where: Base-Base interactions energy: -250.827 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.013 local terms energy: -111.927646 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -323.290399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.290399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.290399 (E_RNA) where: Base-Base interactions energy: -233.717 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.010 local terms energy: -89.563811 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -331.970102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.970102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970102 (E_RNA) where: Base-Base interactions energy: -227.320 where: short stacking energy: -87.218 Base-Backbone interact. energy: 1.561 local terms energy: -106.211169 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -186.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.559185 (E_RNA) where: Base-Base interactions energy: -104.989 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.105 local terms energy: -81.465132 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -123.848243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.848243 (E_RNA) where: Base-Base interactions energy: -62.699 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.050 local terms energy: -61.098769 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.750 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -116.054204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.054204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.054204 (E_RNA) where: Base-Base interactions energy: -43.186 where: short stacking energy: -37.240 Base-Backbone interact. energy: -0.220 local terms energy: -72.648433 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -117.836952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.836952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.836952 (E_RNA) where: Base-Base interactions energy: -53.661 where: short stacking energy: -44.066 Base-Backbone interact. energy: -0.620 local terms energy: -63.555887 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -397.593935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593935 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.046 local terms energy: -129.225757 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -386.445997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.445997 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.002 local terms energy: -129.414160 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -377.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747452 (E_RNA) where: Base-Base interactions energy: -259.568 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.060 local terms energy: -118.118755 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -362.823527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.823527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.823527 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.030 local terms energy: -109.187420 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -32.144 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -330.983315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.983315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.983315 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.140 local terms energy: -117.860651 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -318.788645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.788645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.788645 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.426 local terms energy: -105.752523 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -176.887980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.887980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.887980 (E_RNA) where: Base-Base interactions energy: -94.154 where: short stacking energy: -49.269 Base-Backbone interact. energy: -0.300 local terms energy: -82.434478 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -13.768 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -127.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.819421 (E_RNA) where: Base-Base interactions energy: -46.343 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.492 local terms energy: -80.984128 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -120.645208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.645208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.645208 (E_RNA) where: Base-Base interactions energy: -40.933 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.063 local terms energy: -79.649771 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -9.380 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -113.852664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.852664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.852664 (E_RNA) where: Base-Base interactions energy: -44.698 where: short stacking energy: -41.448 Base-Backbone interact. energy: 1.489 local terms energy: -70.644335 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -393.083528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.083528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.083528 (E_RNA) where: Base-Base interactions energy: -268.337 where: short stacking energy: -118.446 Base-Backbone interact. energy: -1.822 local terms energy: -122.924830 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -390.899765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.899765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.899765 (E_RNA) where: Base-Base interactions energy: -263.717 where: short stacking energy: -123.644 Base-Backbone interact. energy: -1.164 local terms energy: -126.019573 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.491 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -377.013580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.013580 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.596 local terms energy: -121.108870 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -353.534054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.534054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.534054 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.115 local terms energy: -118.726447 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -32.487 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: 247 Temperature: 1.100000 Total energy: -369.031324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.031324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.031324 (E_RNA) where: Base-Base interactions energy: -250.071 where: short stacking energy: -112.206 Base-Backbone interact. energy: 0.330 local terms energy: -119.291254 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -322.679628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.679628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.679628 (E_RNA) where: Base-Base interactions energy: -218.456 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.021 local terms energy: -104.202796 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -195.718500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.718500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718500 (E_RNA) where: Base-Base interactions energy: -113.026 where: short stacking energy: -60.867 Base-Backbone interact. energy: -0.577 local terms energy: -82.114577 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -123.702638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.702638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.702638 (E_RNA) where: Base-Base interactions energy: -64.677 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.150 local terms energy: -58.876141 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -115.068253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.068253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.068253 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -32.535 Base-Backbone interact. energy: 0.717 local terms energy: -71.412675 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -0.344 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: 247 Temperature: 1.350000 Total energy: -105.310791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310791 (E_RNA) where: Base-Base interactions energy: -45.055 where: short stacking energy: -26.291 Base-Backbone interact. energy: 1.180 local terms energy: -61.435439 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -387.104006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104006 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.035 local terms energy: -126.948591 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -378.383128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.383128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.383128 (E_RNA) where: Base-Base interactions energy: -253.825 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.006 local terms energy: -124.552182 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -370.163055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.163055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163055 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.008 local terms energy: -119.073834 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -343.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.755670 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -101.317 Base-Backbone interact. energy: -0.091 local terms energy: -109.953227 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.414 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: 248 Temperature: 1.100000 Total energy: -357.824492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824492 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.604 local terms energy: -117.561692 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -323.323604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.323604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.323604 (E_RNA) where: Base-Base interactions energy: -222.440 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.550 local terms energy: -100.333224 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -192.522544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.522544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.522544 (E_RNA) where: Base-Base interactions energy: -108.823 where: short stacking energy: -49.906 Base-Backbone interact. energy: -0.441 local terms energy: -83.258704 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -13.931 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -121.743559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.743559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.743559 (E_RNA) where: Base-Base interactions energy: -47.166 where: short stacking energy: -26.029 Base-Backbone interact. energy: -1.080 local terms energy: -73.497642 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -127.880274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.880274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.880274 (E_RNA) where: Base-Base interactions energy: -54.015 where: short stacking energy: -44.029 Base-Backbone interact. energy: 0.027 local terms energy: -73.891418 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -116.943542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.943542 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -38.476 Base-Backbone interact. energy: -1.108 local terms energy: -70.444730 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -393.610979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610979 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.267 local terms energy: -127.033356 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -387.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280084 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.001 local terms energy: -134.435280 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -38.453 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -385.264524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.264524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.264524 (E_RNA) where: Base-Base interactions energy: -263.156 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.003 local terms energy: -122.105488 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -368.466781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.466781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.466781 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -110.530 Base-Backbone interact. energy: -0.001 local terms energy: -121.730505 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -338.517753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517753 (E_RNA) where: Base-Base interactions energy: -230.383 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.102 local terms energy: -108.032192 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.964 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -313.356655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.356655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356655 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -86.816 Base-Backbone interact. energy: -0.147 local terms energy: -107.110649 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.970 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -197.308326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.308326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.308326 (E_RNA) where: Base-Base interactions energy: -115.549 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.439 local terms energy: -81.320448 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -121.209255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.209255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.209255 (E_RNA) where: Base-Base interactions energy: -46.415 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.627 local terms energy: -74.167095 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -106.958438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.958438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.958438 (E_RNA) where: Base-Base interactions energy: -44.010 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.367 local terms energy: -63.315422 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -110.270818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.270818 (E_RNA) where: Base-Base interactions energy: -31.153 where: short stacking energy: -31.153 Base-Backbone interact. energy: -0.476 local terms energy: -78.642519 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -396.065362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.065362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.065362 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.249 local terms energy: -132.095677 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -390.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588716 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.007 local terms energy: -127.791158 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.804 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -371.798056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.798056 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.156 local terms energy: -122.172532 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -366.074717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.074717 (E_RNA) where: Base-Base interactions energy: -241.619 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.382 local terms energy: -124.073467 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -342.377324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.377324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.377324 (E_RNA) where: Base-Base interactions energy: -223.046 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.548 local terms energy: -118.783291 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -29.978 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -327.520548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.520548 (E_RNA) where: Base-Base interactions energy: -217.237 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.703 local terms energy: -109.581032 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -131.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.258042 (E_RNA) where: Base-Base interactions energy: -66.061 where: short stacking energy: -44.596 Base-Backbone interact. energy: -0.287 local terms energy: -64.909903 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -8.846 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -171.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.149126 (E_RNA) where: Base-Base interactions energy: -88.296 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.827 local terms energy: -82.025471 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -15.635 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -109.984705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.984705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.984705 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -32.625 Base-Backbone interact. energy: 2.867 local terms energy: -74.714593 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -105.758711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.758711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.758711 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -22.543 Base-Backbone interact. energy: -0.816 local terms energy: -58.474894 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: 5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -398.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.546970 (E_RNA) where: Base-Base interactions energy: -271.884 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.403 local terms energy: -126.260456 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -383.201124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.201124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201124 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.095 local terms energy: -123.074950 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -368.230628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.230628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.230628 (E_RNA) where: Base-Base interactions energy: -250.499 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.021 local terms energy: -117.710995 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.082 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -371.240352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.240352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.240352 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.472 local terms energy: -118.981133 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -334.755652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.755652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.755652 (E_RNA) where: Base-Base interactions energy: -224.075 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.353 local terms energy: -110.327632 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -337.877557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.877557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.877557 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -79.706 Base-Backbone interact. energy: -0.829 local terms energy: -103.630943 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -10.327 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -143.389692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.389692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.389692 (E_RNA) where: Base-Base interactions energy: -74.768 where: short stacking energy: -42.156 Base-Backbone interact. energy: -0.008 local terms energy: -68.613677 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -145.218794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.218794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.218794 (E_RNA) where: Base-Base interactions energy: -82.945 where: short stacking energy: -48.188 Base-Backbone interact. energy: 1.374 local terms energy: -63.648666 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -112.082719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.082719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.082719 (E_RNA) where: Base-Base interactions energy: -38.063 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.192 local terms energy: -73.827646 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -14.168 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -111.286277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.286277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.286277 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -32.106 Base-Backbone interact. energy: -0.365 local terms energy: -73.919313 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -390.915084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915084 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.736 local terms energy: -122.715775 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -385.649277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.649277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.649277 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -116.134 Base-Backbone interact. energy: 0.012 local terms energy: -126.378593 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -38.736 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -376.493879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.493879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.493879 (E_RNA) where: Base-Base interactions energy: -246.314 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.339 local terms energy: -129.841205 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -381.430087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.430087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430087 (E_RNA) where: Base-Base interactions energy: -255.992 where: short stacking energy: -119.697 Base-Backbone interact. energy: 0.655 local terms energy: -126.093477 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -329.677927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.677927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.677927 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.494 local terms energy: -102.472032 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -24.032 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -317.156557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.156557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.156557 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -92.598 Base-Backbone interact. energy: -0.205 local terms energy: -103.859516 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -13.776 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -174.575791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.575791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.575791 (E_RNA) where: Base-Base interactions energy: -92.464 where: short stacking energy: -59.905 Base-Backbone interact. energy: -0.196 local terms energy: -81.915039 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -117.290561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.290561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.290561 (E_RNA) where: Base-Base interactions energy: -43.431 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.170 local terms energy: -73.689815 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -121.761487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.761487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.761487 (E_RNA) where: Base-Base interactions energy: -46.544 where: short stacking energy: -30.972 Base-Backbone interact. energy: 0.348 local terms energy: -75.564989 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -7.977 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -113.357693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357693 (E_RNA) where: Base-Base interactions energy: -49.598 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.523 local terms energy: -63.236905 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -0.429 tors. eta vs tors. theta energy: -3.001 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: 253 Temperature: 0.900000 Total energy: -394.502040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.502040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.502040 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.313 local terms energy: -128.268835 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -392.254223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.254223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.254223 (E_RNA) where: Base-Base interactions energy: -254.922 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.617 local terms energy: -136.714895 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -376.353878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353878 (E_RNA) where: Base-Base interactions energy: -251.739 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.005 local terms energy: -124.610062 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -37.891 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -371.492223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.492223 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.013 local terms energy: -115.562678 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -337.234414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.234414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234414 (E_RNA) where: Base-Base interactions energy: -233.646 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.239 local terms energy: -103.350366 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -23.758 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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -317.390768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.390768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390768 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -90.507 Base-Backbone interact. energy: -0.932 local terms energy: -105.373847 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -176.152485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.152485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.152485 (E_RNA) where: Base-Base interactions energy: -91.839 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.904 local terms energy: -83.409160 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -2.679 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -131.353200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.353200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.353200 (E_RNA) where: Base-Base interactions energy: -54.032 where: short stacking energy: -38.612 Base-Backbone interact. energy: -0.770 local terms energy: -76.550615 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -113.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943829 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -27.921 Base-Backbone interact. energy: 0.407 local terms energy: -77.507598 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -110.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.408939 (E_RNA) where: Base-Base interactions energy: -42.892 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.151 local terms energy: -67.365785 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -395.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.753510 (E_RNA) where: Base-Base interactions energy: -271.373 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.688 local terms energy: -123.691713 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.720 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -380.106491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.106491 (E_RNA) where: Base-Base interactions energy: -261.633 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.213 local terms energy: -118.260511 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -374.653434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.653434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.653434 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.727 local terms energy: -126.697287 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -387.659211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.659211 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.421 local terms energy: -127.360567 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -311.176108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.176108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.176108 (E_RNA) where: Base-Base interactions energy: -208.527 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.764 local terms energy: -101.884259 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -27.432 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -329.952314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.952314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.952314 (E_RNA) where: Base-Base interactions energy: -213.881 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.024 local terms energy: -116.047110 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -206.996257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.996257 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -57.673 Base-Backbone interact. energy: 0.003 local terms energy: -70.092555 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -122.393439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.393439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.393439 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -50.415 Base-Backbone interact. energy: -0.324 local terms energy: -70.894669 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -119.994501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994501 (E_RNA) where: Base-Base interactions energy: -47.239 where: short stacking energy: -37.277 Base-Backbone interact. energy: 0.618 local terms energy: -73.373647 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -120.897368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.897368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.897368 (E_RNA) where: Base-Base interactions energy: -53.161 where: short stacking energy: -51.487 Base-Backbone interact. energy: -0.209 local terms energy: -67.527433 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -390.659723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.659723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.659723 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -116.486 Base-Backbone interact. energy: -0.056 local terms energy: -122.025217 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -387.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.687506 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.043 local terms energy: -127.304844 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -378.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.053306 (E_RNA) where: Base-Base interactions energy: -255.510 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.000 local terms energy: -122.543255 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -371.233873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.233873 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.243 local terms energy: -118.950738 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -339.967652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.967652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.967652 (E_RNA) where: Base-Base interactions energy: -227.156 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.236 local terms energy: -112.575497 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -320.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.861092 (E_RNA) where: Base-Base interactions energy: -215.125 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.591 local terms energy: -105.144546 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.672 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: 255 Temperature: 1.200000 Total energy: -229.068441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068441 (E_RNA) where: Base-Base interactions energy: -129.619 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.163 local terms energy: -99.286080 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -121.817940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.817940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.817940 (E_RNA) where: Base-Base interactions energy: -58.787 where: short stacking energy: -42.622 Base-Backbone interact. energy: 1.032 local terms energy: -64.063010 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -128.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.008321 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -39.728 Base-Backbone interact. energy: -0.261 local terms energy: -75.936862 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -117.330969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.330969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.330969 (E_RNA) where: Base-Base interactions energy: -51.549 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.501 local terms energy: -65.281111 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -398.805016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.805016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.805016 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -125.542 Base-Backbone interact. energy: -1.044 local terms energy: -128.775244 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -39.482 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -388.802739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.802739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.802739 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.157 local terms energy: -125.218020 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -373.496776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.496776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.496776 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.519 local terms energy: -119.855846 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -363.404064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.404064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404064 (E_RNA) where: Base-Base interactions energy: -244.543 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.005 local terms energy: -118.856824 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -331.065064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.065064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065064 (E_RNA) where: Base-Base interactions energy: -220.421 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.701 local terms energy: -109.943183 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -316.506712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506712 (E_RNA) where: Base-Base interactions energy: -214.668 where: short stacking energy: -100.091 Base-Backbone interact. energy: 2.694 local terms energy: -104.533167 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -228.046021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.046021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.046021 (E_RNA) where: Base-Base interactions energy: -152.862 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.546 local terms energy: -74.638445 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -118.958464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.958464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.958464 (E_RNA) where: Base-Base interactions energy: -37.958 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.461 local terms energy: -80.539408 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -108.892407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892407 (E_RNA) where: Base-Base interactions energy: -43.553 where: short stacking energy: -37.420 Base-Backbone interact. energy: 2.844 local terms energy: -68.183899 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -112.216290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.216290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.216290 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -42.334 Base-Backbone interact. energy: 1.149 local terms energy: -63.059742 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -397.467084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.467084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.467084 (E_RNA) where: Base-Base interactions energy: -268.509 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.142 local terms energy: -128.816340 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -381.778276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778276 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.025 local terms energy: -117.511738 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -371.737221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.737221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.737221 (E_RNA) where: Base-Base interactions energy: -258.625 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.288 local terms energy: -112.823867 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -33.957 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -365.522043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.522043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.522043 (E_RNA) where: Base-Base interactions energy: -244.115 where: short stacking energy: -99.602 Base-Backbone interact. energy: -0.010 local terms energy: -121.396551 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -343.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.393365 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.032 local terms energy: -113.787878 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -29.603 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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -307.891283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.891283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.891283 (E_RNA) where: Base-Base interactions energy: -203.661 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.607 local terms energy: -103.623934 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -11.754 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -270.091610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.091610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.091610 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.438 local terms energy: -100.869868 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -20.258 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -129.858975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.858975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.858975 (E_RNA) where: Base-Base interactions energy: -45.948 where: short stacking energy: -43.587 Base-Backbone interact. energy: 2.140 local terms energy: -86.050613 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -9.489 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -107.333712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.333712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333712 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -30.697 Base-Backbone interact. energy: 0.693 local terms energy: -66.493131 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -8.594 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: 257 Temperature: 1.350000 Total energy: -116.879131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.879131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.879131 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -39.825 Base-Backbone interact. energy: -0.231 local terms energy: -76.848428 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -3.807 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -396.720039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.720039 (E_RNA) where: Base-Base interactions energy: -268.473 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.710 local terms energy: -127.537148 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -20.101 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: 258 Temperature: 0.950000 Total energy: -387.575555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.575555 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.339 local terms energy: -126.920938 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -384.113284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.113284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.113284 (E_RNA) where: Base-Base interactions energy: -264.960 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.001 local terms energy: -119.152324 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -379.557516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.557516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.557516 (E_RNA) where: Base-Base interactions energy: -258.327 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.033 local terms energy: -121.197105 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -344.019594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.019594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.019594 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.813 local terms energy: -116.574098 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -30.937 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: 258 Temperature: 1.150000 Total energy: -326.477165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.477165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.477165 (E_RNA) where: Base-Base interactions energy: -218.594 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.345 local terms energy: -107.538516 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -239.191148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.191148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.191148 (E_RNA) where: Base-Base interactions energy: -172.090 where: short stacking energy: -69.830 Base-Backbone interact. energy: 2.094 local terms energy: -69.195136 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -107.234911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.234911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.234911 (E_RNA) where: Base-Base interactions energy: -34.025 where: short stacking energy: -24.463 Base-Backbone interact. energy: -0.209 local terms energy: -73.000998 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: 6.093 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: 258 Temperature: 1.300000 Total energy: -114.458346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458346 (E_RNA) where: Base-Base interactions energy: -34.636 where: short stacking energy: -29.362 Base-Backbone interact. energy: 0.258 local terms energy: -80.079712 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -1.656 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -107.961373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.961373 (E_RNA) where: Base-Base interactions energy: -43.228 where: short stacking energy: -35.975 Base-Backbone interact. energy: 4.599 local terms energy: -69.332064 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -392.221216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.221216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.221216 (E_RNA) where: Base-Base interactions energy: -261.122 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.012 local terms energy: -131.087440 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -388.295840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.295840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.295840 (E_RNA) where: Base-Base interactions energy: -272.683 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.685 local terms energy: -116.297962 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -385.368783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368783 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.001 local terms energy: -122.173502 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -378.163759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163759 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.044 local terms energy: -126.029213 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -329.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.744859 (E_RNA) where: Base-Base interactions energy: -223.418 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.894 local terms energy: -105.433520 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -28.279 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: 259 Temperature: 1.150000 Total energy: -326.374521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.374521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.374521 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.601 local terms energy: -102.376931 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -256.839835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.839835 (E_RNA) where: Base-Base interactions energy: -155.185 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.141 local terms energy: -101.514177 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -176.410369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.410369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.410369 (E_RNA) where: Base-Base interactions energy: -99.399 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.193 local terms energy: -76.818581 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -138.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.079116 (E_RNA) where: Base-Base interactions energy: -62.456 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.245 local terms energy: -75.378015 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.378624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.378624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.378624 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -31.702 Base-Backbone interact. energy: 0.029 local terms energy: -65.318405 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -388.950178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.950178 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.429 local terms energy: -117.019064 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -30.704 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: 260 Temperature: 0.950000 Total energy: -385.791091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791091 (E_RNA) where: Base-Base interactions energy: -257.184 where: short stacking energy: -113.298 Base-Backbone interact. energy: -0.086 local terms energy: -128.520610 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.066 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -376.267301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.267301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.267301 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.575 local terms energy: -124.062730 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -365.288623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.288623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.288623 (E_RNA) where: Base-Base interactions energy: -250.424 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.257 local terms energy: -114.607870 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -338.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.902065 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -94.218 Base-Backbone interact. energy: 1.242 local terms energy: -113.772501 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -27.228 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -309.926909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.926909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.926909 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -82.627 Base-Backbone interact. energy: -1.122 local terms energy: -94.707650 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -19.649 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -261.124944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.124944 (E_RNA) where: Base-Base interactions energy: -173.589 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.309 local terms energy: -87.226819 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -172.286048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.286048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.286048 (E_RNA) where: Base-Base interactions energy: -84.447 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.247 local terms energy: -87.592104 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -114.757205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.757205 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -27.875 Base-Backbone interact. energy: -0.250 local terms energy: -77.238595 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -110.586207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.586207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.586207 (E_RNA) where: Base-Base interactions energy: -35.762 where: short stacking energy: -34.426 Base-Backbone interact. energy: -0.340 local terms energy: -74.484372 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -17.257 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -391.821254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.821254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821254 (E_RNA) where: Base-Base interactions energy: -273.083 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.012 local terms energy: -118.725438 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -388.612784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.612784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.612784 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.019 local terms energy: -118.377682 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -373.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.216659 (E_RNA) where: Base-Base interactions energy: -244.483 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.415 local terms energy: -128.318236 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -354.777146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.777146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.777146 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -105.283 Base-Backbone interact. energy: 1.913 local terms energy: -110.785472 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -32.704 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: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -360.591259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.591259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591259 (E_RNA) where: Base-Base interactions energy: -240.136 where: short stacking energy: -104.308 Base-Backbone interact. energy: -1.595 local terms energy: -118.860241 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -333.797186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.797186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.797186 (E_RNA) where: Base-Base interactions energy: -221.794 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.792 local terms energy: -111.210947 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -312.330903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.330903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.330903 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.001 local terms energy: -101.090106 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -165.691860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.691860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.691860 (E_RNA) where: Base-Base interactions energy: -96.596 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.262 local terms energy: -68.834798 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -100.326313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.326313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.326313 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -33.026 Base-Backbone interact. energy: 2.355 local terms energy: -67.300429 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -110.817819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.817819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.817819 (E_RNA) where: Base-Base interactions energy: -45.351 where: short stacking energy: -35.743 Base-Backbone interact. energy: -0.286 local terms energy: -65.180838 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -398.217291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.217291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.217291 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.661 local terms energy: -131.674439 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -383.617781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.617781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.617781 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.053 local terms energy: -115.946411 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -32.975 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -369.643616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.643616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.643616 (E_RNA) where: Base-Base interactions energy: -247.423 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.215 local terms energy: -122.005456 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -28.758 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -369.607412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.607412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.607412 (E_RNA) where: Base-Base interactions energy: -249.891 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.490 local terms energy: -119.226903 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -355.291813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.291813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.291813 (E_RNA) where: Base-Base interactions energy: -241.183 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.414 local terms energy: -113.694841 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -351.124152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.124152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124152 (E_RNA) where: Base-Base interactions energy: -253.294 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.123 local terms energy: -97.706420 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -9.226 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: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -311.071201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.071201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.071201 (E_RNA) where: Base-Base interactions energy: -213.177 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.351 local terms energy: -97.542692 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -163.027520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.027520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.027520 (E_RNA) where: Base-Base interactions energy: -87.383 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.306 local terms energy: -75.338316 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -113.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.726422 (E_RNA) where: Base-Base interactions energy: -45.008 where: short stacking energy: -45.008 Base-Backbone interact. energy: 2.891 local terms energy: -71.608842 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -112.115461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.115461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.115461 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -40.851 Base-Backbone interact. energy: -0.966 local terms energy: -67.929252 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -393.825408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.825408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.825408 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.051 local terms energy: -129.340120 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.114 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -357.160933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.160933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160933 (E_RNA) where: Base-Base interactions energy: -239.945 where: short stacking energy: -100.134 Base-Backbone interact. energy: -1.505 local terms energy: -115.711200 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -31.053 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -377.832668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.832668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.832668 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.007 local terms energy: -121.132143 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -362.044380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.044380 (E_RNA) where: Base-Base interactions energy: -238.565 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.094 local terms energy: -123.385634 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.115 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -365.308464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.308464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.308464 (E_RNA) where: Base-Base interactions energy: -247.755 where: short stacking energy: -111.110 Base-Backbone interact. energy: 0.043 local terms energy: -117.597169 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -344.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.339992 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.049 local terms energy: -112.787208 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -297.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.637520 (E_RNA) where: Base-Base interactions energy: -203.421 where: short stacking energy: -81.295 Base-Backbone interact. energy: -0.070 local terms energy: -94.146530 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -114.262324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.262324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.262324 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -25.065 Base-Backbone interact. energy: 0.235 local terms energy: -76.872954 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -169.232986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.232986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.232986 (E_RNA) where: Base-Base interactions energy: -94.413 where: short stacking energy: -46.503 Base-Backbone interact. energy: -0.109 local terms energy: -74.711031 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -113.143596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.143596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.143596 (E_RNA) where: Base-Base interactions energy: -42.398 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.252 local terms energy: -70.493392 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -395.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626209 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.145 local terms energy: -123.515406 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -364.713484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.713484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.713484 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -96.774 Base-Backbone interact. energy: -0.010 local terms energy: -113.648697 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -19.791 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -370.168676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168676 (E_RNA) where: Base-Base interactions energy: -251.435 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.110 local terms energy: -118.622835 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -371.242130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.242130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.242130 (E_RNA) where: Base-Base interactions energy: -256.276 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.286 local terms energy: -114.680136 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.568 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -359.668659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.668659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.668659 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.001 local terms energy: -114.771984 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -353.990310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990310 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.012 local terms energy: -116.020247 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -307.264505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.264505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264505 (E_RNA) where: Base-Base interactions energy: -203.314 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.638 local terms energy: -103.312764 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -137.760326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.760326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.760326 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -46.006 Base-Backbone interact. energy: -0.634 local terms energy: -83.675475 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -130.111400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.111400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.111400 (E_RNA) where: Base-Base interactions energy: -70.490 where: short stacking energy: -41.981 Base-Backbone interact. energy: 1.826 local terms energy: -61.447602 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -115.187505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.187505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.187505 (E_RNA) where: Base-Base interactions energy: -47.214 where: short stacking energy: -35.973 Base-Backbone interact. energy: -1.583 local terms energy: -66.389981 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -396.386411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.386411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.386411 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -122.402 Base-Backbone interact. energy: -1.321 local terms energy: -129.124868 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -393.646368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.646368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.646368 (E_RNA) where: Base-Base interactions energy: -264.885 where: short stacking energy: -121.078 Base-Backbone interact. energy: -1.239 local terms energy: -127.522010 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -341.148603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.148603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.148603 (E_RNA) where: Base-Base interactions energy: -242.276 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.237 local terms energy: -98.635402 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -19.000 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: 265 Temperature: 1.050000 Total energy: -372.741979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.741979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.741979 (E_RNA) where: Base-Base interactions energy: -252.502 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.809 local terms energy: -119.431536 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -361.347658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.347658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.347658 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.035 local terms energy: -110.304391 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.388 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -353.776863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.776863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776863 (E_RNA) where: Base-Base interactions energy: -238.622 where: short stacking energy: -105.750 Base-Backbone interact. energy: 0.879 local terms energy: -116.033619 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -32.359 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -297.775365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.775365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.775365 (E_RNA) where: Base-Base interactions energy: -200.819 where: short stacking energy: -87.096 Base-Backbone interact. energy: 0.568 local terms energy: -97.524348 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.424 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -131.712903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.712903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.712903 (E_RNA) where: Base-Base interactions energy: -51.081 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.324 local terms energy: -80.307610 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -113.995852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.995852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.995852 (E_RNA) where: Base-Base interactions energy: -44.952 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.373 local terms energy: -68.670416 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.280828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.280828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.280828 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -40.371 Base-Backbone interact. energy: 0.222 local terms energy: -61.932407 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -395.761668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.761668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.761668 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.687 local terms energy: -128.659849 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.091 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -393.236173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.236173 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -120.988 Base-Backbone interact. energy: -2.054 local terms energy: -120.401639 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -382.117931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.117931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.117931 (E_RNA) where: Base-Base interactions energy: -258.830 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.022 local terms energy: -123.265706 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -336.394513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.394513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.394513 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.158 local terms energy: -100.993493 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -364.398851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.398851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.398851 (E_RNA) where: Base-Base interactions energy: -243.447 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.428 local terms energy: -120.524224 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -369.359385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359385 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.657 local terms energy: -117.472487 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -298.125995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125995 (E_RNA) where: Base-Base interactions energy: -192.980 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.402 local terms energy: -104.744071 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -112.314469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.314469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.314469 (E_RNA) where: Base-Base interactions energy: -46.624 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.084 local terms energy: -65.606756 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -153.035939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.035939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.035939 (E_RNA) where: Base-Base interactions energy: -77.616 where: short stacking energy: -33.227 Base-Backbone interact. energy: -1.076 local terms energy: -74.343480 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -4.375 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -121.841198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.841198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.841198 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.152 local terms energy: -75.738063 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -397.119299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119299 (E_RNA) where: Base-Base interactions energy: -270.942 where: short stacking energy: -120.283 Base-Backbone interact. energy: -1.747 local terms energy: -124.430356 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -21.001 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -389.263893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.263893 (E_RNA) where: Base-Base interactions energy: -273.726 where: short stacking energy: -114.582 Base-Backbone interact. energy: 1.023 local terms energy: -116.561637 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -373.213602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.213602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.213602 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.001 local terms energy: -112.712039 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -372.385900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.385900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385900 (E_RNA) where: Base-Base interactions energy: -249.303 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.421 local terms energy: -122.662481 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -319.840918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.840918 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.263 local terms energy: -94.310261 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -13.317 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -360.396472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.396472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.396472 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.396 local terms energy: -109.187595 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -319.332352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.332352 (E_RNA) where: Base-Base interactions energy: -217.515 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.929 local terms energy: -100.887964 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -121.300499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.300499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.300499 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -39.249 Base-Backbone interact. energy: 0.787 local terms energy: -80.714478 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -7.840 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -106.584216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.584216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.584216 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -31.262 Base-Backbone interact. energy: 0.505 local terms energy: -68.670838 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -106.823924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.823924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.823924 (E_RNA) where: Base-Base interactions energy: -35.233 where: short stacking energy: -29.103 Base-Backbone interact. energy: -0.669 local terms energy: -70.921874 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.674 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -395.824168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.824168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.824168 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.595 local terms energy: -122.882773 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -391.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279510 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.010 local terms energy: -125.562748 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -374.412906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.412906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412906 (E_RNA) where: Base-Base interactions energy: -252.532 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.513 local terms energy: -121.367858 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -364.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082804 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.364 local terms energy: -116.907343 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -369.183531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183531 (E_RNA) where: Base-Base interactions energy: -249.611 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.037 local terms energy: -119.535293 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -296.735535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.735535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.735535 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.468 local terms energy: -101.562271 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -326.058519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.058519 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.686 local terms energy: -102.765088 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -112.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454762 (E_RNA) where: Base-Base interactions energy: -37.833 where: short stacking energy: -36.078 Base-Backbone interact. energy: -1.296 local terms energy: -73.325589 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -127.926904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.926904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.926904 (E_RNA) where: Base-Base interactions energy: -49.899 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.121 local terms energy: -77.906619 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -104.352425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.352425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.352425 (E_RNA) where: Base-Base interactions energy: -33.157 where: short stacking energy: -30.290 Base-Backbone interact. energy: 0.831 local terms energy: -72.026405 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -393.729629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.729629 (E_RNA) where: Base-Base interactions energy: -270.748 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.624 local terms energy: -122.356740 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -391.145084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.145084 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.166 local terms energy: -128.544338 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -385.258904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.258904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.258904 (E_RNA) where: Base-Base interactions energy: -253.968 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.650 local terms energy: -130.641629 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -372.355504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.355504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.355504 (E_RNA) where: Base-Base interactions energy: -254.512 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.107 local terms energy: -117.736508 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -364.636455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.636455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.636455 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.001 local terms energy: -118.521810 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -309.618146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.618146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.618146 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.163 local terms energy: -86.752885 where: bonds (distance) C4'-P energy: -5.975 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -22.739 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -295.141124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.141124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.141124 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -79.874 Base-Backbone interact. energy: -1.042 local terms energy: -86.780232 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -9.928 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -130.004976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.004976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.004976 (E_RNA) where: Base-Base interactions energy: -49.058 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.089 local terms energy: -80.858065 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -129.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.202503 (E_RNA) where: Base-Base interactions energy: -64.829 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.262 local terms energy: -64.110772 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -115.943179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.943179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.943179 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -40.294 Base-Backbone interact. energy: -0.208 local terms energy: -75.283110 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -394.240786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.240786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.240786 (E_RNA) where: Base-Base interactions energy: -270.035 where: short stacking energy: -127.635 Base-Backbone interact. energy: -1.137 local terms energy: -123.069505 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -371.413485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.413485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.413485 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.042 local terms energy: -117.005503 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -380.379190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.379190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.379190 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -117.185 Base-Backbone interact. energy: 0.278 local terms energy: -122.390296 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.523 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -369.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.866871 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.162 local terms energy: -122.089097 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -376.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.279396 (E_RNA) where: Base-Base interactions energy: -263.161 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.001 local terms energy: -113.118119 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -30.999 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -311.709632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.709632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.709632 (E_RNA) where: Base-Base interactions energy: -201.394 where: short stacking energy: -92.579 Base-Backbone interact. energy: 0.934 local terms energy: -111.249749 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -25.407 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -289.137626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.137626 (E_RNA) where: Base-Base interactions energy: -190.910 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.637 local terms energy: -97.591181 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -115.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.053488 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -39.223 Base-Backbone interact. energy: -0.422 local terms energy: -69.994123 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.548 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -130.339054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.339054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.339054 (E_RNA) where: Base-Base interactions energy: -57.882 where: short stacking energy: -32.909 Base-Backbone interact. energy: -0.301 local terms energy: -72.155424 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -100.041224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.041224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041224 (E_RNA) where: Base-Base interactions energy: -30.543 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.393 local terms energy: -69.104565 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: 4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.009301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.009301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.009301 (E_RNA) where: Base-Base interactions energy: -272.461 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.489 local terms energy: -121.058846 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -390.749169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.749169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749169 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.247 local terms energy: -122.215085 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -34.011 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -380.344125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.344125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.344125 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.623 local terms energy: -118.567213 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -390.863414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.863414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.863414 (E_RNA) where: Base-Base interactions energy: -271.720 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.023 local terms energy: -119.120822 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -368.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.979771 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.021 local terms energy: -120.392520 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -322.880877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.880877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.880877 (E_RNA) where: Base-Base interactions energy: -214.149 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.079 local terms energy: -108.653131 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -302.892077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.892077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.892077 (E_RNA) where: Base-Base interactions energy: -212.741 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.161 local terms energy: -89.989682 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -23.908 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -126.839830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.839830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.839830 (E_RNA) where: Base-Base interactions energy: -45.811 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.429 local terms energy: -80.599515 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -125.025848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.025848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.025848 (E_RNA) where: Base-Base interactions energy: -42.914 where: short stacking energy: -40.913 Base-Backbone interact. energy: -0.311 local terms energy: -81.800461 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -102.300267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.300267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.300267 (E_RNA) where: Base-Base interactions energy: -37.366 where: short stacking energy: -28.758 Base-Backbone interact. energy: 3.455 local terms energy: -68.388977 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: 4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -392.612594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.612594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.612594 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -126.268 Base-Backbone interact. energy: -0.293 local terms energy: -128.144599 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -375.579717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.579717 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.030 local terms energy: -117.859182 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -375.870827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.870827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.870827 (E_RNA) where: Base-Base interactions energy: -263.573 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.291 local terms energy: -112.007193 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -369.535631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.535631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535631 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.003 local terms energy: -112.309960 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -342.576040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.576040 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -104.626 Base-Backbone interact. energy: -0.298 local terms energy: -112.150103 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -322.726515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.726515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.726515 (E_RNA) where: Base-Base interactions energy: -228.612 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.018 local terms energy: -94.096013 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -287.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.651703 (E_RNA) where: Base-Base interactions energy: -200.147 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.175 local terms energy: -87.329374 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -21.141 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -120.887174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.887174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.887174 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -37.878 Base-Backbone interact. energy: -0.184 local terms energy: -76.858833 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -114.722007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.722007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.722007 (E_RNA) where: Base-Base interactions energy: -41.875 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.293 local terms energy: -72.554373 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -103.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.541527 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.339 local terms energy: -71.553409 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -390.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374660 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -124.494 Base-Backbone interact. energy: -0.093 local terms energy: -128.525923 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -373.462799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462799 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.047 local terms energy: -124.867811 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.253 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -373.738055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.738055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.738055 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.024 local terms energy: -113.552075 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -371.600276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.600276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.600276 (E_RNA) where: Base-Base interactions energy: -245.110 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.902 local terms energy: -125.588048 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -366.565568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.565568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.565568 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -107.765 Base-Backbone interact. energy: -0.277 local terms energy: -116.325281 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -323.470118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.470118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.470118 (E_RNA) where: Base-Base interactions energy: -218.426 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.119 local terms energy: -104.925226 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -277.960097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.960097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.960097 (E_RNA) where: Base-Base interactions energy: -177.152 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.268 local terms energy: -100.540274 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -143.995867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.995867 (E_RNA) where: Base-Base interactions energy: -68.095 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.102 local terms energy: -75.798808 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -8.726 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -119.386329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.386329 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.304 local terms energy: -77.390477 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -123.584662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.584662 (E_RNA) where: Base-Base interactions energy: -44.145 where: short stacking energy: -35.984 Base-Backbone interact. energy: -3.213 local terms energy: -76.226833 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -5.909 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -388.892392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892392 (E_RNA) where: Base-Base interactions energy: -262.847 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.033 local terms energy: -126.012731 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -393.528127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528127 (E_RNA) where: Base-Base interactions energy: -272.596 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.283 local terms energy: -120.649305 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -372.715877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.715877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715877 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.665 local terms energy: -119.376766 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -33.999 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -367.773053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.773053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.773053 (E_RNA) where: Base-Base interactions energy: -248.630 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.128 local terms energy: -119.014951 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -356.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754240 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.005 local terms energy: -109.280392 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -310.509584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.509584 (E_RNA) where: Base-Base interactions energy: -202.345 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.658 local terms energy: -107.506915 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -264.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.529633 (E_RNA) where: Base-Base interactions energy: -165.348 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.547 local terms energy: -98.634709 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -137.931591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931591 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -47.087 Base-Backbone interact. energy: 0.977 local terms energy: -90.770292 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -107.490444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.490444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.490444 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.186 local terms energy: -57.460790 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: 2.718 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -110.868737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.868737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.868737 (E_RNA) where: Base-Base interactions energy: -30.881 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.605 local terms energy: -79.382296 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -0.591 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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -399.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.235995 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.248 local terms energy: -133.011639 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -382.796776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.796776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.796776 (E_RNA) where: Base-Base interactions energy: -265.828 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.381 local terms energy: -116.587767 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -375.704429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.704429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.704429 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.107 local terms energy: -117.811329 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -13.991 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -365.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.634003 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.084 local terms energy: -121.582335 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -358.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.162158 (E_RNA) where: Base-Base interactions energy: -239.432 where: short stacking energy: -109.911 Base-Backbone interact. energy: -0.397 local terms energy: -118.332624 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -318.719011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719011 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.864 local terms energy: -99.785488 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -258.489831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.489831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.489831 (E_RNA) where: Base-Base interactions energy: -165.696 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.210 local terms energy: -92.584389 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -119.647050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.647050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.647050 (E_RNA) where: Base-Base interactions energy: -38.756 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.319 local terms energy: -80.572649 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -117.439193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.439193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.439193 (E_RNA) where: Base-Base interactions energy: -39.913 where: short stacking energy: -40.013 Base-Backbone interact. energy: 1.090 local terms energy: -78.616817 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -119.066896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066896 (E_RNA) where: Base-Base interactions energy: -38.138 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.077 local terms energy: -80.852038 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -10.620 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: 276 Temperature: 0.900000 Total energy: -379.370875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.370875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.370875 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.820 local terms energy: -114.356025 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -383.274658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274658 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.687 local terms energy: -127.403221 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -371.721143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.721143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.721143 (E_RNA) where: Base-Base interactions energy: -251.257 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.064 local terms energy: -120.399540 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -381.184412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.184412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.184412 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.006 local terms energy: -121.975357 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -365.707409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.707409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.707409 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.380 local terms energy: -107.055929 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -345.786456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.786456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.786456 (E_RNA) where: Base-Base interactions energy: -240.133 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.090 local terms energy: -105.563764 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -271.361083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.361083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361083 (E_RNA) where: Base-Base interactions energy: -180.274 where: short stacking energy: -69.100 Base-Backbone interact. energy: 0.925 local terms energy: -92.012431 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -140.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.800892 (E_RNA) where: Base-Base interactions energy: -65.839 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.323 local terms energy: -74.638917 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -2.614 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -125.185865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.185865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.185865 (E_RNA) where: Base-Base interactions energy: -51.087 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.144 local terms energy: -73.954922 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -110.848024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.848024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.848024 (E_RNA) where: Base-Base interactions energy: -39.683 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.096 local terms energy: -71.068598 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -390.792425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.792425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.792425 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.106 local terms energy: -123.485942 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -389.666038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666038 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.009 local terms energy: -128.288166 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -374.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959721 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.023 local terms energy: -117.511317 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -371.556970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.556970 (E_RNA) where: Base-Base interactions energy: -249.007 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.114 local terms energy: -122.435555 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -364.686984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.686984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.686984 (E_RNA) where: Base-Base interactions energy: -241.799 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.008 local terms energy: -122.879796 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -284.532492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.532492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.532492 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -75.808 Base-Backbone interact. energy: 1.693 local terms energy: -103.540203 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -326.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.764940 (E_RNA) where: Base-Base interactions energy: -218.117 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.086 local terms energy: -108.562160 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -24.927 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -129.590593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.590593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.590593 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -32.390 Base-Backbone interact. energy: -0.471 local terms energy: -63.391806 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -1.716 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -117.737908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.737908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.737908 (E_RNA) where: Base-Base interactions energy: -42.568 where: short stacking energy: -42.868 Base-Backbone interact. energy: -0.901 local terms energy: -74.268617 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -5.166 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -105.457328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.457328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.457328 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.412 local terms energy: -68.919726 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -396.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.949137 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.575 local terms energy: -127.828382 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -373.961949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.961949 (E_RNA) where: Base-Base interactions energy: -253.093 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.002 local terms energy: -120.867595 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -32.042 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -380.055823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.055823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055823 (E_RNA) where: Base-Base interactions energy: -259.441 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.293 local terms energy: -120.322222 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -367.199040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.199040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.199040 (E_RNA) where: Base-Base interactions energy: -249.004 where: short stacking energy: -104.013 Base-Backbone interact. energy: -1.301 local terms energy: -116.894251 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -19.182 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -363.149791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.149791 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -105.016 Base-Backbone interact. energy: -0.084 local terms energy: -122.659227 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -298.954601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.954601 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.442 local terms energy: -95.398900 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -21.682 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -325.892017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.892017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.892017 (E_RNA) where: Base-Base interactions energy: -228.442 where: short stacking energy: -93.611 Base-Backbone interact. energy: -0.094 local terms energy: -97.356250 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -133.056582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.056582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.056582 (E_RNA) where: Base-Base interactions energy: -57.325 where: short stacking energy: -42.444 Base-Backbone interact. energy: -1.172 local terms energy: -74.559734 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -112.983513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.983513 (E_RNA) where: Base-Base interactions energy: -42.033 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.414 local terms energy: -70.537028 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -12.681 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -102.100160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.100160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.100160 (E_RNA) where: Base-Base interactions energy: -35.382 where: short stacking energy: -35.382 Base-Backbone interact. energy: 0.137 local terms energy: -66.854582 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: 3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -391.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.004180 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.010 local terms energy: -118.161896 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -373.268734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268734 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -106.582 Base-Backbone interact. energy: -1.164 local terms energy: -119.074831 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -384.678371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.678371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.678371 (E_RNA) where: Base-Base interactions energy: -264.770 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.016 local terms energy: -119.891968 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -374.464415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.464415 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -116.099 Base-Backbone interact. energy: -1.121 local terms energy: -121.032988 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -363.258150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258150 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -107.590 Base-Backbone interact. energy: 2.099 local terms energy: -121.850025 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -319.879585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879585 (E_RNA) where: Base-Base interactions energy: -211.715 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.712 local terms energy: -107.452947 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -29.564 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -283.127402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.127402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.127402 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.881 local terms energy: -95.302049 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -27.479 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -126.315415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.315415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.315415 (E_RNA) where: Base-Base interactions energy: -45.302 where: short stacking energy: -36.471 Base-Backbone interact. energy: 1.499 local terms energy: -82.512183 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -129.906281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.906281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.906281 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -39.616 Base-Backbone interact. energy: -0.361 local terms energy: -63.083547 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -105.295433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.295433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295433 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -40.958 Base-Backbone interact. energy: 0.528 local terms energy: -60.658988 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: 1.960 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -393.754588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.754588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754588 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.854 local terms energy: -128.106826 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -381.832298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.832298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.832298 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.066 local terms energy: -124.990485 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -389.274087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.274087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.274087 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.775 local terms energy: -115.594751 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -374.594643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594643 (E_RNA) where: Base-Base interactions energy: -256.030 where: short stacking energy: -111.421 Base-Backbone interact. energy: -0.157 local terms energy: -118.406998 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -14.677 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -354.721502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721502 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.189 local terms energy: -106.308784 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -305.416528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.416528 (E_RNA) where: Base-Base interactions energy: -198.720 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.784 local terms energy: -105.911836 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -308.339634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.339634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.339634 (E_RNA) where: Base-Base interactions energy: -212.886 where: short stacking energy: -82.276 Base-Backbone interact. energy: 1.172 local terms energy: -96.625440 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -119.612074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612074 (E_RNA) where: Base-Base interactions energy: -51.131 where: short stacking energy: -31.892 Base-Backbone interact. energy: 0.868 local terms energy: -69.349535 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -119.494849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.494849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.494849 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -31.561 Base-Backbone interact. energy: 0.378 local terms energy: -80.282365 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.147952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.147952 (E_RNA) where: Base-Base interactions energy: -45.952 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.714 local terms energy: -67.481214 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -396.329522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.329522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329522 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.005 local terms energy: -117.487563 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -391.435791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.435791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.435791 (E_RNA) where: Base-Base interactions energy: -259.393 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.615 local terms energy: -131.427814 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.102 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -383.568200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.568200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568200 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.288 local terms energy: -122.637129 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -39.493 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -358.043913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.043913 (E_RNA) where: Base-Base interactions energy: -245.788 where: short stacking energy: -101.194 Base-Backbone interact. energy: 0.387 local terms energy: -112.643276 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -365.617324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.617324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.617324 (E_RNA) where: Base-Base interactions energy: -249.496 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.090 local terms energy: -116.031116 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -31.046 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -320.397196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397196 (E_RNA) where: Base-Base interactions energy: -218.993 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.979 local terms energy: -100.425082 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -15.325 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -305.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268922 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -90.532 Base-Backbone interact. energy: -0.183 local terms energy: -99.500726 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -28.167 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -113.954528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.954528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.954528 (E_RNA) where: Base-Base interactions energy: -41.052 where: short stacking energy: -41.052 Base-Backbone interact. energy: 1.172 local terms energy: -74.074833 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -117.810998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810998 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.131 local terms energy: -66.790455 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -100.672946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.672946 (E_RNA) where: Base-Base interactions energy: -37.838 where: short stacking energy: -37.164 Base-Backbone interact. energy: 0.255 local terms energy: -63.089853 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -395.590351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.590351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590351 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.432 local terms energy: -124.499573 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -393.636010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.636010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636010 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.041 local terms energy: -124.374186 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -369.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.213146 (E_RNA) where: Base-Base interactions energy: -248.367 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.357 local terms energy: -120.489555 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -374.717582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.717582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717582 (E_RNA) where: Base-Base interactions energy: -256.302 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.514 local terms energy: -117.901444 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -367.989707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.989707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989707 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.471 local terms energy: -115.759778 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -308.901603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.901603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.901603 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.452 local terms energy: -104.471116 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -309.686951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.686951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.686951 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.293 local terms energy: -96.639846 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -110.704844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.704844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.704844 (E_RNA) where: Base-Base interactions energy: -35.253 where: short stacking energy: -26.715 Base-Backbone interact. energy: -1.076 local terms energy: -74.375152 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -115.538346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.538346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.538346 (E_RNA) where: Base-Base interactions energy: -42.735 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.290 local terms energy: -72.513843 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -0.807 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -112.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.086072 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.310 local terms energy: -70.126983 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -386.548675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.548675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.548675 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.607 local terms energy: -129.077903 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -394.135664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.135664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.135664 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.008 local terms energy: -122.001996 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -377.843962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.843962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843962 (E_RNA) where: Base-Base interactions energy: -262.520 where: short stacking energy: -113.005 Base-Backbone interact. energy: 0.369 local terms energy: -115.693224 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -382.533808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.533808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.533808 (E_RNA) where: Base-Base interactions energy: -269.258 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.006 local terms energy: -113.270759 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.748 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -363.346306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.346306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.346306 (E_RNA) where: Base-Base interactions energy: -246.234 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.114 local terms energy: -116.998408 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -33.507 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -299.015175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.015175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.015175 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.013 local terms energy: -101.396343 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -308.949507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.949507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.949507 (E_RNA) where: Base-Base interactions energy: -209.668 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.135 local terms energy: -99.146370 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -130.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026543 (E_RNA) where: Base-Base interactions energy: -51.020 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.452 local terms energy: -78.554215 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -118.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.874981 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.285 local terms energy: -71.963542 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -4.504 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -100.791337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.791337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.791337 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.073 local terms energy: -61.854720 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -6.023 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: 284 Temperature: 0.900000 Total energy: -398.132522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132522 (E_RNA) where: Base-Base interactions energy: -270.687 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.288 local terms energy: -127.157131 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -386.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.408418 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -112.730 Base-Backbone interact. energy: -1.343 local terms energy: -123.624140 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.275 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -379.414158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.414158 (E_RNA) where: Base-Base interactions energy: -259.402 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.792 local terms energy: -119.220155 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.741352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.741352 (E_RNA) where: Base-Base interactions energy: -254.335 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.087 local terms energy: -119.319402 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -364.498099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.498099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.498099 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.089 local terms energy: -116.765274 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.557 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -278.801366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.801366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801366 (E_RNA) where: Base-Base interactions energy: -184.831 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.603 local terms energy: -93.368147 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -287.236682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.236682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.236682 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.230 local terms energy: -90.287688 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -133.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.552920 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -49.862 Base-Backbone interact. energy: -0.103 local terms energy: -73.031911 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -114.203374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.203374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.203374 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.084 local terms energy: -78.395194 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -99.663468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.663468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.663468 (E_RNA) where: Base-Base interactions energy: -31.648 where: short stacking energy: -27.443 Base-Backbone interact. energy: 2.948 local terms energy: -70.962710 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -389.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.675249 (E_RNA) where: Base-Base interactions energy: -268.295 where: short stacking energy: -123.988 Base-Backbone interact. energy: 0.800 local terms energy: -122.179783 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -387.750123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.750123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.750123 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -115.140 Base-Backbone interact. energy: -0.105 local terms energy: -125.070259 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -378.412609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412609 (E_RNA) where: Base-Base interactions energy: -250.931 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.882 local terms energy: -126.598942 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -35.382 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -363.884553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.884553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.884553 (E_RNA) where: Base-Base interactions energy: -250.274 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.004 local terms energy: -113.605967 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -367.085619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.085619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.085619 (E_RNA) where: Base-Base interactions energy: -254.855 where: short stacking energy: -107.442 Base-Backbone interact. energy: -0.428 local terms energy: -111.802532 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -313.095683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095683 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -86.901 Base-Backbone interact. energy: 0.104 local terms energy: -100.993281 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -20.878 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -280.268770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.268770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.268770 (E_RNA) where: Base-Base interactions energy: -191.408 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.471 local terms energy: -88.389761 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -15.868 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -119.797999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.797999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.797999 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -47.011 Base-Backbone interact. energy: 0.028 local terms energy: -72.815610 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -146.231563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.231563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.231563 (E_RNA) where: Base-Base interactions energy: -72.567 where: short stacking energy: -46.775 Base-Backbone interact. energy: -0.426 local terms energy: -73.238129 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -105.653018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.653018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.653018 (E_RNA) where: Base-Base interactions energy: -32.117 where: short stacking energy: -23.330 Base-Backbone interact. energy: 0.012 local terms energy: -73.547753 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.526 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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -388.353533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.353533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.353533 (E_RNA) where: Base-Base interactions energy: -262.086 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.023 local terms energy: -126.244215 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -38.411 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: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -386.893176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893176 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.003 local terms energy: -123.760169 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.188 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -364.347891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.347891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.347891 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.133 local terms energy: -117.305842 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -358.785492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.785492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785492 (E_RNA) where: Base-Base interactions energy: -253.029 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.046 local terms energy: -105.710926 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -352.921840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.921840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.921840 (E_RNA) where: Base-Base interactions energy: -234.733 where: short stacking energy: -108.072 Base-Backbone interact. energy: 0.344 local terms energy: -118.533207 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -316.818635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.818635 (E_RNA) where: Base-Base interactions energy: -217.716 where: short stacking energy: -77.828 Base-Backbone interact. energy: 0.309 local terms energy: -99.411476 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -278.777990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.777990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.777990 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.193 local terms energy: -99.142114 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -124.754998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.754998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.754998 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.420 local terms energy: -81.724902 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -111.628632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.628632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.628632 (E_RNA) where: Base-Base interactions energy: -45.873 where: short stacking energy: -37.750 Base-Backbone interact. energy: 2.080 local terms energy: -67.836332 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -109.382889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.382889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.382889 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.225 local terms energy: -71.916032 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -392.023748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.023748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.023748 (E_RNA) where: Base-Base interactions energy: -264.784 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.002 local terms energy: -127.237470 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -381.939447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939447 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.041 local terms energy: -122.664821 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -386.126182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.126182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.126182 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.045 local terms energy: -125.765127 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -366.455097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.455097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.455097 (E_RNA) where: Base-Base interactions energy: -245.375 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.256 local terms energy: -120.824150 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -368.128388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128388 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.350 local terms energy: -119.600277 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -16.680 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -292.137179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.137179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.137179 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.374 local terms energy: -93.947146 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -275.649523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.649523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.649523 (E_RNA) where: Base-Base interactions energy: -173.314 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.102 local terms energy: -102.233082 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -28.231 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -128.891421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.891421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.891421 (E_RNA) where: Base-Base interactions energy: -57.560 where: short stacking energy: -38.961 Base-Backbone interact. energy: 1.288 local terms energy: -72.619285 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -111.748672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.748672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.748672 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.196 local terms energy: -54.923116 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -113.912446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.912446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.912446 (E_RNA) where: Base-Base interactions energy: -48.077 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.140 local terms energy: -65.695418 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -394.004173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.004173 (E_RNA) where: Base-Base interactions energy: -263.288 where: short stacking energy: -115.877 Base-Backbone interact. energy: -2.745 local terms energy: -127.971253 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -381.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.141156 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.043 local terms energy: -121.465808 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -371.885153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885153 (E_RNA) where: Base-Base interactions energy: -252.865 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.726 local terms energy: -118.294700 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -367.873070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.873070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873070 (E_RNA) where: Base-Base interactions energy: -255.000 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.291 local terms energy: -112.581886 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -361.814715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.814715 (E_RNA) where: Base-Base interactions energy: -247.358 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.793 local terms energy: -113.663002 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -319.503814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.503814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.503814 (E_RNA) where: Base-Base interactions energy: -215.867 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.289 local terms energy: -103.348237 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -252.868784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.868784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.868784 (E_RNA) where: Base-Base interactions energy: -158.932 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.331 local terms energy: -93.606384 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -141.622257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.622257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622257 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -58.152 Base-Backbone interact. energy: -1.318 local terms energy: -81.421029 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -11.920 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: 288 Temperature: 1.300000 Total energy: -116.885786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885786 (E_RNA) where: Base-Base interactions energy: -54.072 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.054 local terms energy: -62.759361 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -0.516 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -113.969102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.969102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.969102 (E_RNA) where: Base-Base interactions energy: -42.111 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.146 local terms energy: -71.711798 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -390.263846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.263846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.263846 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.009 local terms energy: -127.226621 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.205 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -389.622247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.622247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.622247 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.132 local terms energy: -120.279996 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -372.918684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.918684 (E_RNA) where: Base-Base interactions energy: -250.086 where: short stacking energy: -113.700 Base-Backbone interact. energy: -1.639 local terms energy: -121.193467 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.177 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -372.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622599 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -109.788 Base-Backbone interact. energy: 1.251 local terms energy: -114.339742 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -365.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287024 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -100.733 Base-Backbone interact. energy: 0.092 local terms energy: -116.267202 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -269.467067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.467067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.467067 (E_RNA) where: Base-Base interactions energy: -170.545 where: short stacking energy: -85.822 Base-Backbone interact. energy: -0.225 local terms energy: -98.696876 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -304.963108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.963108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.963108 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.028 local terms energy: -99.975590 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -16.479 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -127.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.371531 (E_RNA) where: Base-Base interactions energy: -44.597 where: short stacking energy: -39.480 Base-Backbone interact. energy: -0.173 local terms energy: -82.601687 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -154.313775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.313775 (E_RNA) where: Base-Base interactions energy: -64.990 where: short stacking energy: -42.162 Base-Backbone interact. energy: -0.216 local terms energy: -89.107331 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -114.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.228806 (E_RNA) where: Base-Base interactions energy: -44.950 where: short stacking energy: -39.929 Base-Backbone interact. energy: -0.674 local terms energy: -68.604647 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -388.271411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271411 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.702 local terms energy: -121.562239 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.680 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: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -384.332626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.332626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.332626 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.470 local terms energy: -123.221809 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -366.961364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.961364 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.077 local terms energy: -117.427106 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -373.680571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.680571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.680571 (E_RNA) where: Base-Base interactions energy: -256.652 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.877 local terms energy: -116.151092 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -18.297 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -359.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.530547 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.089 local terms energy: -111.851475 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -31.788 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: 290 Temperature: 1.150000 Total energy: -289.763939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763939 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.009 local terms energy: -106.467702 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -13.735 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -315.321441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.321441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.321441 (E_RNA) where: Base-Base interactions energy: -213.369 where: short stacking energy: -86.162 Base-Backbone interact. energy: -0.445 local terms energy: -101.507924 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -24.533 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: 290 Temperature: 1.250000 Total energy: -121.238558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.238558 (E_RNA) where: Base-Base interactions energy: -43.896 where: short stacking energy: -30.367 Base-Backbone interact. energy: 2.735 local terms energy: -80.078110 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -126.774406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.774406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.774406 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -40.376 Base-Backbone interact. energy: -1.212 local terms energy: -75.091803 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -8.661 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -114.818035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.818035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.818035 (E_RNA) where: Base-Base interactions energy: -47.040 where: short stacking energy: -35.249 Base-Backbone interact. energy: 0.250 local terms energy: -68.028131 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -1.141 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -393.111984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111984 (E_RNA) where: Base-Base interactions energy: -265.428 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.167 local terms energy: -127.516285 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.483 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -391.812857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.812857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.812857 (E_RNA) where: Base-Base interactions energy: -267.338 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.007 local terms energy: -124.467106 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -377.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.440717 (E_RNA) where: Base-Base interactions energy: -255.277 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.129 local terms energy: -122.035174 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -21.123 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -366.652621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.652621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.652621 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.007 local terms energy: -113.499612 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -33.631 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -356.137249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.137249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137249 (E_RNA) where: Base-Base interactions energy: -239.896 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.091 local terms energy: -116.150550 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -315.521733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521733 (E_RNA) where: Base-Base interactions energy: -217.828 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.030 local terms energy: -97.663453 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -296.190813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.190813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.190813 (E_RNA) where: Base-Base interactions energy: -192.981 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.168 local terms energy: -103.041644 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -28.094 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: 291 Temperature: 1.250000 Total energy: -118.975601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.975601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.975601 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -31.443 Base-Backbone interact. energy: 0.096 local terms energy: -79.438628 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -110.517548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.517548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.517548 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.175 local terms energy: -81.445873 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -107.746647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.746647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746647 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -37.840 Base-Backbone interact. energy: -0.982 local terms energy: -61.627904 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: 2.311 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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -388.930704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.930704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930704 (E_RNA) where: Base-Base interactions energy: -259.256 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.338 local terms energy: -129.337212 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -387.192401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192401 (E_RNA) where: Base-Base interactions energy: -272.014 where: short stacking energy: -118.726 Base-Backbone interact. energy: -0.678 local terms energy: -114.500626 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -32.133 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -384.979274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979274 (E_RNA) where: Base-Base interactions energy: -257.329 where: short stacking energy: -116.735 Base-Backbone interact. energy: -1.059 local terms energy: -126.590983 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -367.809658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.809658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.809658 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -114.178 Base-Backbone interact. energy: 0.166 local terms energy: -116.603291 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -369.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.920589 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.009 local terms energy: -113.482252 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -314.505713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.505713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.505713 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.214 local terms energy: -105.494942 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -288.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.124050 (E_RNA) where: Base-Base interactions energy: -181.467 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.606 local terms energy: -106.051373 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -125.594733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.594733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.594733 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -44.471 Base-Backbone interact. energy: -0.203 local terms energy: -69.265265 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -117.882026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.882026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.882026 (E_RNA) where: Base-Base interactions energy: -50.755 where: short stacking energy: -38.331 Base-Backbone interact. energy: 0.260 local terms energy: -67.387077 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -112.997705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.997705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.997705 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.124 local terms energy: -68.129356 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.471 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: 293 Temperature: 0.900000 Total energy: -390.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035585 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.833 local terms energy: -124.911737 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.705 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -383.522290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.522290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.522290 (E_RNA) where: Base-Base interactions energy: -265.162 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.061 local terms energy: -118.298861 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -382.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.338561 (E_RNA) where: Base-Base interactions energy: -257.831 where: short stacking energy: -120.937 Base-Backbone interact. energy: -0.678 local terms energy: -123.829975 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -369.873776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.873776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.873776 (E_RNA) where: Base-Base interactions energy: -247.252 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.026 local terms energy: -122.595551 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.935 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -363.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.979427 (E_RNA) where: Base-Base interactions energy: -247.917 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.102 local terms energy: -115.960860 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.225 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -303.954236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.954236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.954236 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.388 local terms energy: -102.202373 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -308.437849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.437849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.437849 (E_RNA) where: Base-Base interactions energy: -211.935 where: short stacking energy: -84.058 Base-Backbone interact. energy: -0.084 local terms energy: -96.418870 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.269 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -128.098556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.098556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.098556 (E_RNA) where: Base-Base interactions energy: -53.820 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.671 local terms energy: -73.607491 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -114.979024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.979024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.979024 (E_RNA) where: Base-Base interactions energy: -60.261 where: short stacking energy: -20.309 Base-Backbone interact. energy: 0.277 local terms energy: -54.994912 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: 4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -117.220990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.220990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.220990 (E_RNA) where: Base-Base interactions energy: -42.809 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.224 local terms energy: -74.188279 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -398.388327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.388327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.388327 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -122.244 Base-Backbone interact. energy: 0.834 local terms energy: -126.551500 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -376.758850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.758850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.758850 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.303 local terms energy: -120.834379 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -380.741101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.741101 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.001 local terms energy: -119.602262 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -37.307 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -356.837186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.837186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.837186 (E_RNA) where: Base-Base interactions energy: -244.673 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.001 local terms energy: -112.163937 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -36.914 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -368.481433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.481433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.481433 (E_RNA) where: Base-Base interactions energy: -250.839 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.511 local terms energy: -117.132056 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -291.387134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.387134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.387134 (E_RNA) where: Base-Base interactions energy: -201.292 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.228 local terms energy: -89.867369 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -20.291 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -299.889431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.889431 (E_RNA) where: Base-Base interactions energy: -194.235 where: short stacking energy: -83.696 Base-Backbone interact. energy: -0.013 local terms energy: -105.641487 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -23.272 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -113.378526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.378526 (E_RNA) where: Base-Base interactions energy: -34.346 where: short stacking energy: -32.809 Base-Backbone interact. energy: -1.149 local terms energy: -77.883173 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -119.778416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778416 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.583 local terms energy: -81.612502 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -1.360 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -114.912472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.912472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.912472 (E_RNA) where: Base-Base interactions energy: -47.175 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.064 local terms energy: -67.673485 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -5.029 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -388.319693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319693 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.629 local terms energy: -132.402310 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -382.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.953304 (E_RNA) where: Base-Base interactions energy: -250.582 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.614 local terms energy: -131.757484 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -375.268545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.268545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.268545 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -114.060 Base-Backbone interact. energy: -1.503 local terms energy: -113.090603 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -369.566917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.566917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566917 (E_RNA) where: Base-Base interactions energy: -244.866 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.184 local terms energy: -124.516267 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -358.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.637538 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -104.974 Base-Backbone interact. energy: -0.158 local terms energy: -108.524752 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -316.418381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.418381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.418381 (E_RNA) where: Base-Base interactions energy: -216.155 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.242 local terms energy: -100.021759 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -277.310101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.310101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.310101 (E_RNA) where: Base-Base interactions energy: -177.470 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.207 local terms energy: -99.633643 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -14.810 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -142.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.901197 (E_RNA) where: Base-Base interactions energy: -73.418 where: short stacking energy: -47.831 Base-Backbone interact. energy: 0.202 local terms energy: -69.685284 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -110.617428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.617428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.617428 (E_RNA) where: Base-Base interactions energy: -46.313 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.422 local terms energy: -63.882651 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -127.219016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.219016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.219016 (E_RNA) where: Base-Base interactions energy: -60.931 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.167 local terms energy: -66.120946 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -6.333 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -391.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.245969 (E_RNA) where: Base-Base interactions energy: -262.807 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.045 local terms energy: -128.393317 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -400.290072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290072 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.496 local terms energy: -133.846544 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -368.309888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.309888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.309888 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.093 local terms energy: -120.336826 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -369.801577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.801577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.801577 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.058 local terms energy: -117.641437 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -343.906668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.906668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906668 (E_RNA) where: Base-Base interactions energy: -233.689 where: short stacking energy: -96.424 Base-Backbone interact. energy: -0.096 local terms energy: -110.121407 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -351.466752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.466752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.466752 (E_RNA) where: Base-Base interactions energy: -251.378 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.488 local terms energy: -99.601140 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -295.251190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251190 (E_RNA) where: Base-Base interactions energy: -190.726 where: short stacking energy: -78.615 Base-Backbone interact. energy: -0.021 local terms energy: -104.504147 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -24.218 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -165.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.178825 (E_RNA) where: Base-Base interactions energy: -90.488 where: short stacking energy: -57.498 Base-Backbone interact. energy: 2.161 local terms energy: -76.852250 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -8.465 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -122.210183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.210183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.210183 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -49.114 Base-Backbone interact. energy: 0.191 local terms energy: -72.441248 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -102.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.978972 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.396 local terms energy: -65.571337 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -402.165642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.165642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.165642 (E_RNA) where: Base-Base interactions energy: -273.684 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.161 local terms energy: -128.321213 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.085 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -375.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.269669 (E_RNA) where: Base-Base interactions energy: -249.267 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.024 local terms energy: -125.977897 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -386.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.881543 (E_RNA) where: Base-Base interactions energy: -274.480 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.017 local terms energy: -112.384753 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.816 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -337.504759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.504759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.504759 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.046 local terms energy: -103.221910 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -25.052 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: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -345.468732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.468732 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.440 local terms energy: -115.308818 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -364.588074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.588074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.588074 (E_RNA) where: Base-Base interactions energy: -248.462 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.047 local terms energy: -116.078941 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -279.119107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119107 (E_RNA) where: Base-Base interactions energy: -182.930 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.394 local terms energy: -95.795041 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -119.946581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.946581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.946581 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -33.225 Base-Backbone interact. energy: 0.838 local terms energy: -59.304287 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: 4.299 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -114.598115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.598115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.598115 (E_RNA) where: Base-Base interactions energy: -47.263 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.193 local terms energy: -67.143051 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.207 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -126.582580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.582580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.582580 (E_RNA) where: Base-Base interactions energy: -45.522 where: short stacking energy: -32.870 Base-Backbone interact. energy: -0.096 local terms energy: -80.965431 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.323 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: 298 Temperature: 0.900000 Total energy: -396.286981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.286981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.286981 (E_RNA) where: Base-Base interactions energy: -260.393 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.637 local terms energy: -135.257318 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.743731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743731 (E_RNA) where: Base-Base interactions energy: -247.954 where: short stacking energy: -112.954 Base-Backbone interact. energy: -1.125 local terms energy: -137.664011 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -371.429115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.429115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.429115 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.000 local terms energy: -118.097611 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -344.414016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.414016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.414016 (E_RNA) where: Base-Base interactions energy: -227.323 where: short stacking energy: -88.745 Base-Backbone interact. energy: -0.411 local terms energy: -116.679741 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -351.042210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.042210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.042210 (E_RNA) where: Base-Base interactions energy: -245.867 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.008 local terms energy: -105.167748 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -30.520 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -355.648008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.648008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.648008 (E_RNA) where: Base-Base interactions energy: -238.784 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.005 local terms energy: -116.858847 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -283.420674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.420674 (E_RNA) where: Base-Base interactions energy: -188.886 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.210 local terms energy: -94.324407 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -122.197351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.197351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.197351 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -37.298 Base-Backbone interact. energy: 0.081 local terms energy: -70.228007 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -5.532 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -119.882351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.882351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.882351 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.370 local terms energy: -62.342055 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -126.653602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.653602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.653602 (E_RNA) where: Base-Base interactions energy: -53.865 where: short stacking energy: -50.584 Base-Backbone interact. energy: 1.895 local terms energy: -74.683946 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -390.815541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.815541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.815541 (E_RNA) where: Base-Base interactions energy: -272.704 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.332 local terms energy: -117.779744 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -386.010357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.010357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.010357 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.028 local terms energy: -119.721250 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -377.436774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.436774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436774 (E_RNA) where: Base-Base interactions energy: -251.502 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.157 local terms energy: -125.777253 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -367.796787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.796787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.796787 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.001 local terms energy: -122.536637 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -35.477 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -335.867099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.867099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.867099 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.137 local terms energy: -99.326890 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -25.203 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -351.142192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.142192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142192 (E_RNA) where: Base-Base interactions energy: -235.330 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.158 local terms energy: -115.654671 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -289.578290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.578290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.578290 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.737 local terms energy: -99.321538 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -124.551201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.551201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.551201 (E_RNA) where: Base-Base interactions energy: -48.850 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.289 local terms energy: -75.412673 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -113.681648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.681648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.681648 (E_RNA) where: Base-Base interactions energy: -54.679 where: short stacking energy: -24.974 Base-Backbone interact. energy: -0.318 local terms energy: -58.683974 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -130.439225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.439225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.439225 (E_RNA) where: Base-Base interactions energy: -58.140 where: short stacking energy: -37.240 Base-Backbone interact. energy: -0.615 local terms energy: -71.684205 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -2.957 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -396.080900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.080900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.080900 (E_RNA) where: Base-Base interactions energy: -272.789 where: short stacking energy: -114.035 Base-Backbone interact. energy: 0.903 local terms energy: -124.195254 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -374.386872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.386872 (E_RNA) where: Base-Base interactions energy: -255.195 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.091 local terms energy: -119.100516 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -381.252350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.252350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.252350 (E_RNA) where: Base-Base interactions energy: -263.726 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.003 local terms energy: -117.523262 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -30.312 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -376.204761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.204761 (E_RNA) where: Base-Base interactions energy: -252.386 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.601 local terms energy: -123.217055 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -358.562253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.562253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.562253 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.111 local terms energy: -117.981645 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -339.506595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.506595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.506595 (E_RNA) where: Base-Base interactions energy: -236.618 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.014 local terms energy: -102.874996 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -17.620 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -274.352832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.352832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.352832 (E_RNA) where: Base-Base interactions energy: -179.282 where: short stacking energy: -75.063 Base-Backbone interact. energy: -1.878 local terms energy: -93.192819 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -115.546064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.546064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.546064 (E_RNA) where: Base-Base interactions energy: -42.646 where: short stacking energy: -26.033 Base-Backbone interact. energy: -1.355 local terms energy: -71.545549 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -107.341017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.341017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.341017 (E_RNA) where: Base-Base interactions energy: -38.940 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.133 local terms energy: -68.268310 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -12.178 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -106.504254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.504254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504254 (E_RNA) where: Base-Base interactions energy: -41.283 where: short stacking energy: -33.102 Base-Backbone interact. energy: -0.546 local terms energy: -64.675576 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -393.059877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.059877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059877 (E_RNA) where: Base-Base interactions energy: -262.983 where: short stacking energy: -116.191 Base-Backbone interact. energy: -0.402 local terms energy: -129.674522 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.560 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -377.460051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460051 (E_RNA) where: Base-Base interactions energy: -249.965 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.294 local terms energy: -127.201004 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.152 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: 301 Temperature: 1.000000 Total energy: -391.186718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.186718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.186718 (E_RNA) where: Base-Base interactions energy: -269.988 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.010 local terms energy: -121.188910 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.497 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -377.731636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731636 (E_RNA) where: Base-Base interactions energy: -259.012 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.059 local terms energy: -118.660581 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.708 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -351.131436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.131436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.131436 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.053 local terms energy: -111.847634 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -278.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.985085 (E_RNA) where: Base-Base interactions energy: -178.639 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.171 local terms energy: -100.175565 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -313.846297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846297 (E_RNA) where: Base-Base interactions energy: -220.543 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.183 local terms energy: -93.119962 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -129.110080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.110080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.110080 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -40.070 Base-Backbone interact. energy: 1.102 local terms energy: -67.660476 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -114.844836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.844836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.844836 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.421 local terms energy: -72.141197 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -2.669 tors. eta vs tors. theta energy: -7.341 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -110.367942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.367942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.367942 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.860 local terms energy: -66.274122 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -392.434828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.434828 (E_RNA) where: Base-Base interactions energy: -275.115 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.872 local terms energy: -116.446894 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -391.614514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.614514 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.845 local terms energy: -125.279223 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -17.586 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -381.579353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.579353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.579353 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.247 local terms energy: -126.133480 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -372.941629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.941629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941629 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.008 local terms energy: -124.913944 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -333.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.797502 (E_RNA) where: Base-Base interactions energy: -228.164 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.797 local terms energy: -104.836572 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -8.147 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -289.875519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.875519 (E_RNA) where: Base-Base interactions energy: -195.077 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.018 local terms energy: -94.780646 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -21.210 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -319.200405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.200405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.200405 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -89.833 Base-Backbone interact. energy: -0.806 local terms energy: -100.847774 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -119.523428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.523428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.523428 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -34.092 Base-Backbone interact. energy: 0.256 local terms energy: -68.721158 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -115.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.792919 (E_RNA) where: Base-Base interactions energy: -51.267 where: short stacking energy: -38.500 Base-Backbone interact. energy: 0.119 local terms energy: -64.644727 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -107.520059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.520059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.520059 (E_RNA) where: Base-Base interactions energy: -38.000 where: short stacking energy: -26.286 Base-Backbone interact. energy: -0.282 local terms energy: -69.238145 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -389.622943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.622943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.622943 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.143 local terms energy: -123.916089 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -34.869 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -377.879329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.879329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.879329 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -107.482 Base-Backbone interact. energy: -0.520 local terms energy: -114.640430 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -381.575387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.575387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.575387 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.386 local terms energy: -124.703063 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -12.397 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -375.800082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800082 (E_RNA) where: Base-Base interactions energy: -250.405 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.028 local terms energy: -125.366991 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -336.833459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.833459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.833459 (E_RNA) where: Base-Base interactions energy: -225.892 where: short stacking energy: -97.394 Base-Backbone interact. energy: -0.119 local terms energy: -110.822259 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -293.663184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.663184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.663184 (E_RNA) where: Base-Base interactions energy: -206.800 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.937 local terms energy: -85.926712 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -17.982 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -295.180621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.180621 (E_RNA) where: Base-Base interactions energy: -186.751 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.764 local terms energy: -107.665107 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -25.512 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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -138.342382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.342382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.342382 (E_RNA) where: Base-Base interactions energy: -72.425 where: short stacking energy: -32.072 Base-Backbone interact. energy: -0.551 local terms energy: -65.366175 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -107.819855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.819855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.819855 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -31.943 Base-Backbone interact. energy: -1.139 local terms energy: -65.189038 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -122.819417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.819417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.819417 (E_RNA) where: Base-Base interactions energy: -56.718 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.637 local terms energy: -65.464493 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -394.682250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.682250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.682250 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.022 local terms energy: -124.564019 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.609 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -382.331663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.331663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331663 (E_RNA) where: Base-Base interactions energy: -260.861 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.268 local terms energy: -121.202484 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -377.002600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.002600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.002600 (E_RNA) where: Base-Base interactions energy: -257.776 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.373 local terms energy: -118.853363 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -16.551 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -369.816812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.816812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.816812 (E_RNA) where: Base-Base interactions energy: -253.549 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.006 local terms energy: -116.261856 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -355.481917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.481917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.481917 (E_RNA) where: Base-Base interactions energy: -232.581 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.062 local terms energy: -122.838730 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.158 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -292.132047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.132047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.132047 (E_RNA) where: Base-Base interactions energy: -188.250 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.096 local terms energy: -103.785690 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -10.382 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -297.064437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.064437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.064437 (E_RNA) where: Base-Base interactions energy: -201.013 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.530 local terms energy: -95.521080 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -24.745 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: -133.565702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565702 (E_RNA) where: Base-Base interactions energy: -52.047 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.397 local terms energy: -81.121280 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -9.428 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: 304 Temperature: 1.300000 Total energy: -114.652779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.652779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.652779 (E_RNA) where: Base-Base interactions energy: -43.980 where: short stacking energy: -32.341 Base-Backbone interact. energy: -0.067 local terms energy: -70.606335 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -3.489 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -107.473456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.473456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.473456 (E_RNA) where: Base-Base interactions energy: -37.412 where: short stacking energy: -32.262 Base-Backbone interact. energy: 0.048 local terms energy: -70.108591 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -4.245 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -401.673490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.673490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.673490 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.042 local terms energy: -125.567027 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -386.654863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.654863 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.194 local terms energy: -125.810191 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -379.656782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.656782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.656782 (E_RNA) where: Base-Base interactions energy: -254.167 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.614 local terms energy: -124.876217 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -372.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.389396 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.008 local terms energy: -115.461921 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -361.052203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.052203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052203 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -102.825 Base-Backbone interact. energy: 0.108 local terms energy: -122.197480 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -33.279 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: 305 Temperature: 1.150000 Total energy: -321.545596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.545596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.545596 (E_RNA) where: Base-Base interactions energy: -213.294 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.035 local terms energy: -108.216561 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -25.396 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -277.166531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.166531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.166531 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.038 local terms energy: -98.872224 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -22.533 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: 305 Temperature: 1.250000 Total energy: -120.794428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.794428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.794428 (E_RNA) where: Base-Base interactions energy: -46.166 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.635 local terms energy: -73.993471 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -108.372348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.372348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.372348 (E_RNA) where: Base-Base interactions energy: -33.762 where: short stacking energy: -27.489 Base-Backbone interact. energy: 2.126 local terms energy: -76.736117 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -2.151 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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -103.852466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.852466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.852466 (E_RNA) where: Base-Base interactions energy: -42.267 where: short stacking energy: -39.819 Base-Backbone interact. energy: 1.500 local terms energy: -63.086215 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -2.834 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -399.763110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763110 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -121.061 Base-Backbone interact. energy: -0.281 local terms energy: -134.550249 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -386.440791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.440791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.440791 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.001 local terms energy: -125.550928 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -377.588364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.588364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.588364 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.486 local terms energy: -119.227282 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -368.962252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.962252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962252 (E_RNA) where: Base-Base interactions energy: -253.259 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.390 local terms energy: -115.313872 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -30.277 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -372.145534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.145534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.145534 (E_RNA) where: Base-Base interactions energy: -248.563 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.026 local terms energy: -123.556962 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -324.359222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.359222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.359222 (E_RNA) where: Base-Base interactions energy: -217.094 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.136 local terms energy: -107.128544 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -243.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.804795 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.361 local terms energy: -87.271980 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -142.286385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.286385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.286385 (E_RNA) where: Base-Base interactions energy: -67.482 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.138 local terms energy: -74.666245 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -117.041883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.041883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.041883 (E_RNA) where: Base-Base interactions energy: -34.335 where: short stacking energy: -27.538 Base-Backbone interact. energy: -0.197 local terms energy: -82.509638 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -6.905 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -119.211359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211359 (E_RNA) where: Base-Base interactions energy: -48.339 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.244 local terms energy: -70.627946 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -394.603981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.603981 (E_RNA) where: Base-Base interactions energy: -273.293 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.001 local terms energy: -121.310121 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -383.781609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781609 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -118.561 Base-Backbone interact. energy: -1.953 local terms energy: -125.954708 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -376.701816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.701816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.701816 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.557 local terms energy: -114.553589 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -374.707185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.707185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.707185 (E_RNA) where: Base-Base interactions energy: -258.075 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.001 local terms energy: -116.631636 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -33.952 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -358.121068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.121068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.121068 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.092 local terms energy: -121.293031 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -314.261955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.261955 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.071 local terms energy: -106.244227 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -29.181 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -221.088986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088986 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.537 local terms energy: -87.176210 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -122.498187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.498187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.498187 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -47.855 Base-Backbone interact. energy: -0.154 local terms energy: -74.076937 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -128.544478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.544478 (E_RNA) where: Base-Base interactions energy: -53.366 where: short stacking energy: -37.850 Base-Backbone interact. energy: -0.571 local terms energy: -74.608104 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -7.360 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -110.205943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.205943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.205943 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -31.379 Base-Backbone interact. energy: -0.216 local terms energy: -74.267763 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -396.099896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.099896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.099896 (E_RNA) where: Base-Base interactions energy: -264.613 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.903 local terms energy: -130.583236 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.053 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -382.723738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.723738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.723738 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.622 local terms energy: -112.687996 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -384.608345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.608345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.608345 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.073 local terms energy: -120.898493 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.840 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -369.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.701627 (E_RNA) where: Base-Base interactions energy: -252.928 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.004 local terms energy: -116.769168 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -30.716 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -359.586847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.586847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.586847 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -104.864 Base-Backbone interact. energy: -0.005 local terms energy: -120.248803 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -37.944 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -314.757184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.757184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.757184 (E_RNA) where: Base-Base interactions energy: -210.400 where: short stacking energy: -93.982 Base-Backbone interact. energy: -0.138 local terms energy: -104.219299 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -221.494192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.494192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.494192 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.059 local terms energy: -89.726776 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -12.851 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: 308 Temperature: 1.250000 Total energy: -122.577467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.577467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.577467 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -46.928 Base-Backbone interact. energy: -0.253 local terms energy: -72.277198 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -6.661 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -117.058740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.058740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.058740 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.284 local terms energy: -74.423191 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -107.303153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303153 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -23.208 Base-Backbone interact. energy: -0.032 local terms energy: -71.437773 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -401.346832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.346832 (E_RNA) where: Base-Base interactions energy: -275.720 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.404 local terms energy: -125.223300 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.198 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -384.158506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.158506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.158506 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.281 local terms energy: -120.649047 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -372.083756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.083756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.083756 (E_RNA) where: Base-Base interactions energy: -249.667 where: short stacking energy: -110.435 Base-Backbone interact. energy: 0.388 local terms energy: -122.804995 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -367.223339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.223339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.223339 (E_RNA) where: Base-Base interactions energy: -249.468 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.019 local terms energy: -117.736229 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -364.261160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.261160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.261160 (E_RNA) where: Base-Base interactions energy: -244.271 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.001 local terms energy: -119.989094 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.399 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -321.885624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.885624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.885624 (E_RNA) where: Base-Base interactions energy: -220.460 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.018 local terms energy: -101.407592 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -248.533971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.533971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.533971 (E_RNA) where: Base-Base interactions energy: -156.770 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.235 local terms energy: -91.529472 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -111.774672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774672 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -38.486 Base-Backbone interact. energy: -1.081 local terms energy: -61.051942 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -12.153 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -111.895854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.895854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895854 (E_RNA) where: Base-Base interactions energy: -43.382 where: short stacking energy: -42.244 Base-Backbone interact. energy: -1.239 local terms energy: -67.274745 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -98.921937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.921937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.921937 (E_RNA) where: Base-Base interactions energy: -34.611 where: short stacking energy: -28.131 Base-Backbone interact. energy: -0.288 local terms energy: -64.023534 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.552 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -397.534733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.534733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534733 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.223 local terms energy: -134.981906 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -383.246254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.246254 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -115.643 Base-Backbone interact. energy: -1.098 local terms energy: -114.499284 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -31.419 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: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -362.188573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.188573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.188573 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -104.600 Base-Backbone interact. energy: -0.937 local terms energy: -121.817440 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -12.790 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -368.574175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.574175 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -107.833 Base-Backbone interact. energy: 0.037 local terms energy: -112.930153 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -362.858930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.858930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.858930 (E_RNA) where: Base-Base interactions energy: -248.370 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.006 local terms energy: -114.482097 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.637 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -332.954623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.954623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.954623 (E_RNA) where: Base-Base interactions energy: -219.126 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.616 local terms energy: -113.212709 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -230.386883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.386883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.386883 (E_RNA) where: Base-Base interactions energy: -159.627 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.339 local terms energy: -70.421591 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -114.799146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.799146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.799146 (E_RNA) where: Base-Base interactions energy: -37.724 where: short stacking energy: -32.758 Base-Backbone interact. energy: -1.476 local terms energy: -75.598675 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -105.460807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.460807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.460807 (E_RNA) where: Base-Base interactions energy: -40.066 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.134 local terms energy: -65.260565 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -110.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.947167 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -38.640 Base-Backbone interact. energy: -0.223 local terms energy: -70.545001 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -398.188960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.188960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188960 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -122.687 Base-Backbone interact. energy: -1.896 local terms energy: -128.166835 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.002 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -385.228527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.228527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.228527 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -116.299 Base-Backbone interact. energy: 0.222 local terms energy: -128.782295 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -370.449092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.449092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.449092 (E_RNA) where: Base-Base interactions energy: -252.983 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.007 local terms energy: -117.458830 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -375.208996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.208996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.208996 (E_RNA) where: Base-Base interactions energy: -258.816 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.004 local terms energy: -116.389262 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.203 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: 311 Temperature: 1.100000 Total energy: -357.859159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.859159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.859159 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.163 local terms energy: -111.902665 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -325.686483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.686483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.686483 (E_RNA) where: Base-Base interactions energy: -211.748 where: short stacking energy: -87.036 Base-Backbone interact. energy: 0.119 local terms energy: -114.057716 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -29.632 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: 311 Temperature: 1.200000 Total energy: -225.510977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.510977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.510977 (E_RNA) where: Base-Base interactions energy: -141.267 where: short stacking energy: -52.502 Base-Backbone interact. energy: -0.229 local terms energy: -84.014849 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -14.329 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -142.856172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.856172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.856172 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.314 local terms energy: -70.183685 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -126.585517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.585517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.585517 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -49.068 Base-Backbone interact. energy: 0.016 local terms energy: -76.145132 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -114.176278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.176278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.176278 (E_RNA) where: Base-Base interactions energy: -50.131 where: short stacking energy: -40.717 Base-Backbone interact. energy: 0.642 local terms energy: -64.687761 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -403.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.531817 (E_RNA) where: Base-Base interactions energy: -273.807 where: short stacking energy: -124.350 Base-Backbone interact. energy: -0.576 local terms energy: -129.149425 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -385.648937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.648937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.648937 (E_RNA) where: Base-Base interactions energy: -270.403 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.009 local terms energy: -115.236522 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -381.611393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611393 (E_RNA) where: Base-Base interactions energy: -254.914 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.885 local terms energy: -125.812776 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -21.986 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -370.515908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.515908 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -116.934 Base-Backbone interact. energy: -1.242 local terms energy: -115.734438 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -318.761759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.761759 (E_RNA) where: Base-Base interactions energy: -220.101 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.115 local terms energy: -98.545464 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -22.344 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -353.380559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380559 (E_RNA) where: Base-Base interactions energy: -241.191 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.091 local terms energy: -112.098521 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -19.398 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -221.313220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.313220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.313220 (E_RNA) where: Base-Base interactions energy: -136.112 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.121 local terms energy: -85.081123 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -15.636 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: 312 Temperature: 1.250000 Total energy: -134.825498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.825498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.825498 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.660 local terms energy: -70.861655 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -110.710512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.710512 (E_RNA) where: Base-Base interactions energy: -43.410 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.259 local terms energy: -67.041830 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -8.957 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -106.820286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820286 (E_RNA) where: Base-Base interactions energy: -27.408 where: short stacking energy: -26.661 Base-Backbone interact. energy: 1.483 local terms energy: -80.894751 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -1.156 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: 313 Temperature: 0.900000 Total energy: -389.951517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.951517 (E_RNA) where: Base-Base interactions energy: -264.585 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.156 local terms energy: -125.210181 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -387.166743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.166743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.166743 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.002 local terms energy: -122.643537 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.258 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -383.464304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.464304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464304 (E_RNA) where: Base-Base interactions energy: -257.988 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.016 local terms energy: -125.459440 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -365.468932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468932 (E_RNA) where: Base-Base interactions energy: -243.389 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.613 local terms energy: -121.467113 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.964 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -308.524286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.524286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.524286 (E_RNA) where: Base-Base interactions energy: -200.358 where: short stacking energy: -77.852 Base-Backbone interact. energy: 0.543 local terms energy: -108.708474 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -21.089 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -346.323714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.323714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.323714 (E_RNA) where: Base-Base interactions energy: -240.150 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.092 local terms energy: -106.082572 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -251.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.385554 (E_RNA) where: Base-Base interactions energy: -163.232 where: short stacking energy: -74.885 Base-Backbone interact. energy: 1.673 local terms energy: -89.826326 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -137.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.600697 (E_RNA) where: Base-Base interactions energy: -69.536 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.407 local terms energy: -67.657261 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -4.949 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: 313 Temperature: 1.300000 Total energy: -113.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.711534 (E_RNA) where: Base-Base interactions energy: -37.926 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.063 local terms energy: -75.723334 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -114.034387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.034387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.034387 (E_RNA) where: Base-Base interactions energy: -49.305 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.092 local terms energy: -64.636764 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -396.471467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.471467 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -125.554 Base-Backbone interact. energy: -0.004 local terms energy: -129.708519 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.794 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: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -389.274726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.274726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.274726 (E_RNA) where: Base-Base interactions energy: -266.511 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.006 local terms energy: -122.757703 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.933 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -377.475921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.475921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.475921 (E_RNA) where: Base-Base interactions energy: -243.278 where: short stacking energy: -110.348 Base-Backbone interact. energy: -1.383 local terms energy: -132.814974 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -368.031827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.031827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031827 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.059 local terms energy: -119.500657 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -34.540 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: 314 Temperature: 1.100000 Total energy: -357.293609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.293609 (E_RNA) where: Base-Base interactions energy: -243.037 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.295 local terms energy: -113.961178 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -308.562203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.562203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.562203 (E_RNA) where: Base-Base interactions energy: -212.595 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.268 local terms energy: -95.699562 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -251.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.021103 (E_RNA) where: Base-Base interactions energy: -161.694 where: short stacking energy: -75.740 Base-Backbone interact. energy: -1.077 local terms energy: -88.249707 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -19.296 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -120.691371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.691371 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.117 local terms energy: -69.779521 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -115.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.413220 (E_RNA) where: Base-Base interactions energy: -35.736 where: short stacking energy: -31.686 Base-Backbone interact. energy: -0.351 local terms energy: -79.325860 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -7.903 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -121.951182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.951182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.951182 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -38.619 Base-Backbone interact. energy: -1.090 local terms energy: -66.273811 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -398.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.653579 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.014 local terms energy: -130.180428 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -39.411 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: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -383.166268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.166268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.166268 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.639 local terms energy: -123.621753 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -375.818688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.818688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.818688 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.186 local terms energy: -119.433534 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -378.006654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006654 (E_RNA) where: Base-Base interactions energy: -257.433 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.555 local terms energy: -120.018984 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.016 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -369.037558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.037558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.037558 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.346 local terms energy: -111.788843 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.708 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -312.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.353055 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.372 local terms energy: -99.793950 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -238.843292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.843292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.843292 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.087 local terms energy: -89.117041 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -121.068305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.068305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.068305 (E_RNA) where: Base-Base interactions energy: -40.375 where: short stacking energy: -28.245 Base-Backbone interact. energy: 0.955 local terms energy: -81.648405 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -123.430148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.430148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430148 (E_RNA) where: Base-Base interactions energy: -63.927 where: short stacking energy: -39.776 Base-Backbone interact. energy: -0.019 local terms energy: -59.484409 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -2.077 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -105.426992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.426992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426992 (E_RNA) where: Base-Base interactions energy: -39.903 where: short stacking energy: -38.007 Base-Backbone interact. energy: 2.213 local terms energy: -67.737236 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -389.758547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.758547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758547 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.813 local terms energy: -130.541654 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -378.848801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.848801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848801 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.400 local terms energy: -120.482602 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -31.470 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -375.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.264344 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.144 local terms energy: -117.768942 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -374.491724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.491724 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.186 local terms energy: -121.312202 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -20.650 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: 316 Temperature: 1.100000 Total energy: -330.513848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.513848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.513848 (E_RNA) where: Base-Base interactions energy: -224.340 where: short stacking energy: -83.393 Base-Backbone interact. energy: -1.250 local terms energy: -104.924416 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -356.839507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.839507 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -112.891 Base-Backbone interact. energy: 5.821 local terms energy: -111.641336 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -14.604 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -225.638781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.638781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638781 (E_RNA) where: Base-Base interactions energy: -133.247 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.529 local terms energy: -91.863261 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -125.938361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.938361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.938361 (E_RNA) where: Base-Base interactions energy: -51.676 where: short stacking energy: -45.443 Base-Backbone interact. energy: 1.543 local terms energy: -75.805849 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -113.165810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.165810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.165810 (E_RNA) where: Base-Base interactions energy: -43.704 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.821 local terms energy: -68.641594 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -112.638084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.638084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.638084 (E_RNA) where: Base-Base interactions energy: -43.567 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.545 local terms energy: -68.526496 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -398.868025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.868025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.868025 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -125.172 Base-Backbone interact. energy: -2.055 local terms energy: -127.260499 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.861 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -387.933778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.933778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.933778 (E_RNA) where: Base-Base interactions energy: -264.364 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.109 local terms energy: -123.460638 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -378.149255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.149255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149255 (E_RNA) where: Base-Base interactions energy: -251.290 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.122 local terms energy: -126.736764 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.957 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -373.975759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.975759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.975759 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -107.641 Base-Backbone interact. energy: -1.168 local terms energy: -123.511462 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -312.291596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.291596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.291596 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.944 local terms energy: -94.269799 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -11.706 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -356.428475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428475 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.292 local terms energy: -121.900820 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -35.310 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -234.298074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.298074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298074 (E_RNA) where: Base-Base interactions energy: -152.604 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.305 local terms energy: -81.389353 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -137.018676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.018676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.018676 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -50.141 Base-Backbone interact. energy: -1.028 local terms energy: -80.174227 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -112.891089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.891089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.891089 (E_RNA) where: Base-Base interactions energy: -48.715 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.392 local terms energy: -63.783944 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -2.895 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: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -107.842859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842859 (E_RNA) where: Base-Base interactions energy: -29.087 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.240 local terms energy: -78.515669 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -383.153079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.153079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153079 (E_RNA) where: Base-Base interactions energy: -262.424 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.005 local terms energy: -120.724636 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -382.098645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.098645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.098645 (E_RNA) where: Base-Base interactions energy: -260.061 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.149 local terms energy: -121.888282 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -384.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.118911 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.263 local terms energy: -124.355124 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -367.845529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.845529 (E_RNA) where: Base-Base interactions energy: -244.235 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.756 local terms energy: -122.854279 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -345.161857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161857 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.693 local terms energy: -106.674911 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -300.228839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228839 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.293 local terms energy: -101.338808 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -231.553136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.553136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.553136 (E_RNA) where: Base-Base interactions energy: -133.683 where: short stacking energy: -60.156 Base-Backbone interact. energy: -1.808 local terms energy: -96.061198 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -141.197402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.197402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.197402 (E_RNA) where: Base-Base interactions energy: -65.450 where: short stacking energy: -34.126 Base-Backbone interact. energy: -1.962 local terms energy: -73.784926 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -132.207319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.207319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.207319 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.442 local terms energy: -70.829323 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -111.671844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.671844 (E_RNA) where: Base-Base interactions energy: -39.195 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.205 local terms energy: -72.271103 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -405.434282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.434282 (E_RNA) where: Base-Base interactions energy: -273.944 where: short stacking energy: -128.679 Base-Backbone interact. energy: -0.259 local terms energy: -131.231473 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -19.871 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -385.553010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553010 (E_RNA) where: Base-Base interactions energy: -265.389 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.814 local terms energy: -119.350695 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -390.429094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.429094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.429094 (E_RNA) where: Base-Base interactions energy: -262.840 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.071 local terms energy: -127.518758 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.325 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -365.043713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.043713 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.072 local terms energy: -110.504848 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -34.988 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -331.424087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.424087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424087 (E_RNA) where: Base-Base interactions energy: -209.293 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.798 local terms energy: -121.332257 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -324.831664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.831664 (E_RNA) where: Base-Base interactions energy: -217.621 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.353 local terms energy: -106.857677 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -219.768056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768056 (E_RNA) where: Base-Base interactions energy: -125.103 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.394 local terms energy: -94.271132 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -148.171430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.171430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.171430 (E_RNA) where: Base-Base interactions energy: -82.806 where: short stacking energy: -45.411 Base-Backbone interact. energy: -0.609 local terms energy: -64.756355 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -124.204109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.204109 (E_RNA) where: Base-Base interactions energy: -56.315 where: short stacking energy: -31.628 Base-Backbone interact. energy: 3.815 local terms energy: -71.703286 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: 1.155 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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -117.018091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.018091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.018091 (E_RNA) where: Base-Base interactions energy: -50.370 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.021 local terms energy: -66.627231 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -387.912197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.912197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.912197 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.014 local terms energy: -130.183025 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -386.412346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412346 (E_RNA) where: Base-Base interactions energy: -258.743 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.012 local terms energy: -127.656468 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -378.441223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.441223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.441223 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -114.016 Base-Backbone interact. energy: 1.458 local terms energy: -125.584262 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -361.755634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.755634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755634 (E_RNA) where: Base-Base interactions energy: -247.571 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.241 local terms energy: -113.942992 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -335.769827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.769827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.769827 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.076 local terms energy: -106.278511 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -314.445753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.445753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.445753 (E_RNA) where: Base-Base interactions energy: -206.623 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.246 local terms energy: -107.577407 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -225.368984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.368984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.368984 (E_RNA) where: Base-Base interactions energy: -138.683 where: short stacking energy: -66.083 Base-Backbone interact. energy: 0.454 local terms energy: -87.140069 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -137.650991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.650991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.650991 (E_RNA) where: Base-Base interactions energy: -62.152 where: short stacking energy: -41.852 Base-Backbone interact. energy: -0.855 local terms energy: -74.644434 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -10.182 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -116.503950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503950 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.617 local terms energy: -71.419878 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.209 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: 320 Temperature: 1.350000 Total energy: -96.956787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.956787 (E_RNA) where: Base-Base interactions energy: -40.016 where: short stacking energy: -40.016 Base-Backbone interact. energy: -0.146 local terms energy: -56.794631 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -398.582222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.582222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.582222 (E_RNA) where: Base-Base interactions energy: -266.073 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.001 local terms energy: -132.508951 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.171 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -387.512072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.512072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.512072 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -120.580 Base-Backbone interact. energy: -0.002 local terms energy: -125.702315 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -371.842198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.842198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.842198 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.067 local terms energy: -117.414837 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -362.060001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060001 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.725 local terms energy: -117.281756 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -320.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.712356 (E_RNA) where: Base-Base interactions energy: -212.643 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.116 local terms energy: -107.953506 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -311.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.316512 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.108 local terms energy: -100.292478 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -26.865 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -221.734203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.734203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.734203 (E_RNA) where: Base-Base interactions energy: -134.846 where: short stacking energy: -59.250 Base-Backbone interact. energy: 0.473 local terms energy: -87.361302 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -113.643546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.643546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.643546 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -36.022 Base-Backbone interact. energy: 0.546 local terms energy: -74.798107 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -115.553430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.553430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.553430 (E_RNA) where: Base-Base interactions energy: -40.745 where: short stacking energy: -36.449 Base-Backbone interact. energy: -0.753 local terms energy: -74.055116 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -120.557375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.557375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.557375 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -40.708 Base-Backbone interact. energy: -0.164 local terms energy: -77.953610 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -384.947221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.947221 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.517 local terms energy: -125.090406 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -388.651144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.651144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.651144 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.070 local terms energy: -123.435607 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -375.450102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.450102 (E_RNA) where: Base-Base interactions energy: -256.724 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.253 local terms energy: -118.472949 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -32.922 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -372.357476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.357476 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.004 local terms energy: -117.275764 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -318.816965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.816965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.816965 (E_RNA) where: Base-Base interactions energy: -211.288 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.355 local terms energy: -107.174294 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -338.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.644170 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -86.075 Base-Backbone interact. energy: -1.180 local terms energy: -103.660060 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.302 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -184.317029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.317029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.317029 (E_RNA) where: Base-Base interactions energy: -115.292 where: short stacking energy: -54.181 Base-Backbone interact. energy: 2.124 local terms energy: -71.149521 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -117.810237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810237 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -28.155 Base-Backbone interact. energy: 0.588 local terms energy: -76.831984 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -110.052464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.052464 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -26.604 Base-Backbone interact. energy: 0.310 local terms energy: -69.617045 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: 4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -150.952572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.952572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.952572 (E_RNA) where: Base-Base interactions energy: -83.867 where: short stacking energy: -43.990 Base-Backbone interact. energy: 1.446 local terms energy: -68.530917 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -6.000 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -389.637790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.637790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.637790 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.051 local terms energy: -124.099420 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -386.867641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.867641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.867641 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.047 local terms energy: -120.706189 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -380.345303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.345303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.345303 (E_RNA) where: Base-Base interactions energy: -259.708 where: short stacking energy: -115.431 Base-Backbone interact. energy: -1.020 local terms energy: -119.617743 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -378.282382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.282382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.282382 (E_RNA) where: Base-Base interactions energy: -252.635 where: short stacking energy: -111.501 Base-Backbone interact. energy: 1.594 local terms energy: -127.241122 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -363.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.943604 (E_RNA) where: Base-Base interactions energy: -249.027 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.004 local terms energy: -114.912377 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -333.496103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.496103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.496103 (E_RNA) where: Base-Base interactions energy: -231.747 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.730 local terms energy: -101.019014 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -249.101734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.101734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.101734 (E_RNA) where: Base-Base interactions energy: -150.253 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.195 local terms energy: -98.653180 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -16.015 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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -167.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.717321 (E_RNA) where: Base-Base interactions energy: -93.941 where: short stacking energy: -52.732 Base-Backbone interact. energy: -0.760 local terms energy: -73.015379 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -10.679 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: 323 Temperature: 1.300000 Total energy: -108.553783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.553783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.553783 (E_RNA) where: Base-Base interactions energy: -32.767 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.222 local terms energy: -75.564966 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -102.873006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873006 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -29.843 Base-Backbone interact. energy: 0.488 local terms energy: -67.166913 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -395.248224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.248224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.248224 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.069 local terms energy: -135.131692 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -384.540437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.540437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540437 (E_RNA) where: Base-Base interactions energy: -256.768 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.006 local terms energy: -127.766444 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -391.920203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.920203 (E_RNA) where: Base-Base interactions energy: -270.224 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.034 local terms energy: -121.662334 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -366.060025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060025 (E_RNA) where: Base-Base interactions energy: -250.544 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.558 local terms energy: -114.958427 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.585 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -349.981373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.981373 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.593 local terms energy: -104.079374 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -307.114900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.114900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.114900 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.229 local terms energy: -106.468376 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -236.545332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545332 (E_RNA) where: Base-Base interactions energy: -148.869 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.845 local terms energy: -86.831837 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -134.483656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.483656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.483656 (E_RNA) where: Base-Base interactions energy: -66.622 where: short stacking energy: -53.979 Base-Backbone interact. energy: -0.155 local terms energy: -67.706478 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.673 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: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -114.220713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.220713 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -42.156 Base-Backbone interact. energy: 1.932 local terms energy: -71.146391 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -5.180 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -118.704098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.704098 (E_RNA) where: Base-Base interactions energy: -46.412 where: short stacking energy: -46.412 Base-Backbone interact. energy: 3.057 local terms energy: -75.348541 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -379.839469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.839469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.839469 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.001 local terms energy: -120.813607 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -393.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.847849 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.031 local terms energy: -123.347436 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -380.907808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.907808 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.627 local terms energy: -122.777475 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.387 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -369.789265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.789265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.789265 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.397 local terms energy: -127.910338 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -359.173357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173357 (E_RNA) where: Base-Base interactions energy: -250.884 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.002 local terms energy: -108.286608 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -284.511227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.511227 (E_RNA) where: Base-Base interactions energy: -194.512 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.011 local terms energy: -89.987444 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -13.912 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -238.814201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.814201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.814201 (E_RNA) where: Base-Base interactions energy: -145.853 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.467 local terms energy: -92.493679 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -134.530632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.530632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530632 (E_RNA) where: Base-Base interactions energy: -71.226 where: short stacking energy: -51.595 Base-Backbone interact. energy: 0.661 local terms energy: -63.965934 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -114.620905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.620905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.620905 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -39.861 Base-Backbone interact. energy: -0.720 local terms energy: -72.261940 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -103.550565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.550565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.550565 (E_RNA) where: Base-Base interactions energy: -32.973 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.246 local terms energy: -70.331096 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -4.689 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -392.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.400887 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.854 local terms energy: -128.371114 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -382.418157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.418157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.418157 (E_RNA) where: Base-Base interactions energy: -252.041 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.256 local terms energy: -130.121261 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -375.998759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998759 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.031 local terms energy: -123.190376 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -359.477440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.477440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.477440 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.016 local terms energy: -119.879949 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -362.126147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.126147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.126147 (E_RNA) where: Base-Base interactions energy: -246.870 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.007 local terms energy: -115.248657 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -282.206986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.206986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.206986 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.016 local terms energy: -90.964879 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -275.732000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.732000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.732000 (E_RNA) where: Base-Base interactions energy: -191.826 where: short stacking energy: -77.778 Base-Backbone interact. energy: 4.312 local terms energy: -88.217527 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -137.901186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.901186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.901186 (E_RNA) where: Base-Base interactions energy: -68.606 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.347 local terms energy: -68.948362 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -11.443 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -122.973221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.973221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.973221 (E_RNA) where: Base-Base interactions energy: -48.479 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.116 local terms energy: -74.377715 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -103.756438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.756438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.756438 (E_RNA) where: Base-Base interactions energy: -42.808 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.398 local terms energy: -60.550593 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -392.736828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.736828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.736828 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.747 local terms energy: -126.229397 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.943 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -386.322418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.322418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322418 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.024 local terms energy: -121.835318 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -377.640328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.640328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.640328 (E_RNA) where: Base-Base interactions energy: -254.651 where: short stacking energy: -114.465 Base-Backbone interact. energy: -1.996 local terms energy: -120.994043 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -372.564310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.564310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.564310 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.164 local terms energy: -115.677618 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -346.213404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.213404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.213404 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -96.171 Base-Backbone interact. energy: -1.045 local terms energy: -101.821799 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -26.324 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: 327 Temperature: 1.150000 Total energy: -274.181157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181157 (E_RNA) where: Base-Base interactions energy: -177.886 where: short stacking energy: -74.962 Base-Backbone interact. energy: 0.507 local terms energy: -96.801570 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -300.611134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.611134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.611134 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.002 local terms energy: -96.560916 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -18.641 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -141.044894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.044894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.044894 (E_RNA) where: Base-Base interactions energy: -60.654 where: short stacking energy: -52.419 Base-Backbone interact. energy: -0.141 local terms energy: -80.248976 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -117.657053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.657053 (E_RNA) where: Base-Base interactions energy: -51.099 where: short stacking energy: -47.916 Base-Backbone interact. energy: -0.098 local terms energy: -66.460239 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -104.144309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144309 (E_RNA) where: Base-Base interactions energy: -35.511 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.141 local terms energy: -68.492432 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -391.143507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.143507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143507 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.581 local terms energy: -119.495183 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -385.153861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.153861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.153861 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.060 local terms energy: -125.356899 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.748 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -380.015244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015244 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.077 local terms energy: -116.171010 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -376.868988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.868988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868988 (E_RNA) where: Base-Base interactions energy: -255.164 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.257 local terms energy: -121.447996 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.371 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -308.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.466918 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.097 local terms energy: -107.449136 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.932 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -347.181875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.181875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.181875 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -99.822 Base-Backbone interact. energy: 0.717 local terms energy: -111.834234 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -308.751596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.751596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.751596 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -85.979 Base-Backbone interact. energy: -1.391 local terms energy: -97.462952 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -106.529034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.529034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529034 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -30.153 Base-Backbone interact. energy: 2.363 local terms energy: -72.973220 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -108.822590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.822590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.822590 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -34.562 Base-Backbone interact. energy: -1.032 local terms energy: -67.547809 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -97.255882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.255882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255882 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -30.350 Base-Backbone interact. energy: 0.744 local terms energy: -62.941022 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -392.603213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.603213 (E_RNA) where: Base-Base interactions energy: -269.123 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.760 local terms energy: -122.720940 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -386.384101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.384101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.384101 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.478 local terms energy: -129.434001 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -365.133204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.133204 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -112.072 Base-Backbone interact. energy: 0.290 local terms energy: -111.331334 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -368.018036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.018036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.018036 (E_RNA) where: Base-Base interactions energy: -237.050 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.005 local terms energy: -130.963484 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.955 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -293.021832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.021832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.021832 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.184 local terms energy: -102.239685 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -308.279875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.279875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.279875 (E_RNA) where: Base-Base interactions energy: -202.000 where: short stacking energy: -91.875 Base-Backbone interact. energy: 0.836 local terms energy: -107.115965 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -298.073564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.073564 (E_RNA) where: Base-Base interactions energy: -201.862 where: short stacking energy: -90.208 Base-Backbone interact. energy: -0.056 local terms energy: -96.155406 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -131.606559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606559 (E_RNA) where: Base-Base interactions energy: -57.860 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.302 local terms energy: -73.443937 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -118.976730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.976730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.976730 (E_RNA) where: Base-Base interactions energy: -47.069 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.491 local terms energy: -71.417131 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -107.259461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259461 (E_RNA) where: Base-Base interactions energy: -29.374 where: short stacking energy: -28.587 Base-Backbone interact. energy: -0.113 local terms energy: -77.772063 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -395.896954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.896954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.896954 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.384 local terms energy: -131.280709 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -382.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.545625 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.101 local terms energy: -126.479642 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -382.486503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.486503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.486503 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -114.091 Base-Backbone interact. energy: 0.145 local terms energy: -124.788457 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -371.232451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.232451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.232451 (E_RNA) where: Base-Base interactions energy: -247.759 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.009 local terms energy: -123.464805 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -317.632296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632296 (E_RNA) where: Base-Base interactions energy: -205.571 where: short stacking energy: -93.727 Base-Backbone interact. energy: -2.669 local terms energy: -109.392702 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -13.040 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -316.513272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.513272 (E_RNA) where: Base-Base interactions energy: -199.095 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.209 local terms energy: -117.208874 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -29.147 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -280.892906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.892906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.892906 (E_RNA) where: Base-Base interactions energy: -194.412 where: short stacking energy: -74.568 Base-Backbone interact. energy: -0.709 local terms energy: -85.772584 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -17.846 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -128.307072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.307072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.307072 (E_RNA) where: Base-Base interactions energy: -53.741 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.289 local terms energy: -74.277180 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -116.943200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.943200 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -20.096 Base-Backbone interact. energy: 0.767 local terms energy: -78.372689 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -102.145959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145959 (E_RNA) where: Base-Base interactions energy: -38.898 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.524 local terms energy: -62.724402 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -394.079743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.079743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.079743 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.645 local terms energy: -129.335109 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -388.603444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.603444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.603444 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.932 local terms energy: -130.757612 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.463 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -386.087510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.087510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.087510 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.394 local terms energy: -123.218806 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -370.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.057750 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.006 local terms energy: -118.154035 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -333.164430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.164430 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.102 local terms energy: -104.124532 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -28.168 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -289.135995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.135995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.135995 (E_RNA) where: Base-Base interactions energy: -186.672 where: short stacking energy: -75.281 Base-Backbone interact. energy: -0.958 local terms energy: -101.506659 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -312.645339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.645339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.645339 (E_RNA) where: Base-Base interactions energy: -208.203 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.293 local terms energy: -104.149270 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -27.406 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -123.036279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.036279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.036279 (E_RNA) where: Base-Base interactions energy: -46.739 where: short stacking energy: -36.575 Base-Backbone interact. energy: -0.265 local terms energy: -76.032495 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -105.620881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.620881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.620881 (E_RNA) where: Base-Base interactions energy: -38.786 where: short stacking energy: -30.692 Base-Backbone interact. energy: 2.932 local terms energy: -69.766673 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -109.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.405653 (E_RNA) where: Base-Base interactions energy: -49.676 where: short stacking energy: -24.078 Base-Backbone interact. energy: -0.284 local terms energy: -59.446134 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: 9.494 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: 332 Temperature: 0.900000 Total energy: -389.629682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629682 (E_RNA) where: Base-Base interactions energy: -265.166 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.338 local terms energy: -124.125114 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -34.038 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -393.388929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.388929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.388929 (E_RNA) where: Base-Base interactions energy: -266.454 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.002 local terms energy: -126.933008 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -386.969037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.969037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.969037 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.001 local terms energy: -128.486506 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -362.574031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.574031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574031 (E_RNA) where: Base-Base interactions energy: -238.017 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.456 local terms energy: -124.101199 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -336.997864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.997864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997864 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.078 local terms energy: -112.638888 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -279.165748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.165748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.165748 (E_RNA) where: Base-Base interactions energy: -184.113 where: short stacking energy: -79.717 Base-Backbone interact. energy: 0.062 local terms energy: -95.114328 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -287.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.894423 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -90.761 Base-Backbone interact. energy: 1.149 local terms energy: -93.730783 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -118.645451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.645451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.645451 (E_RNA) where: Base-Base interactions energy: -47.093 where: short stacking energy: -47.093 Base-Backbone interact. energy: -0.042 local terms energy: -71.509689 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -115.632784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.632784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.632784 (E_RNA) where: Base-Base interactions energy: -39.157 where: short stacking energy: -37.365 Base-Backbone interact. energy: 0.775 local terms energy: -77.250670 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -105.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.896810 (E_RNA) where: Base-Base interactions energy: -36.242 where: short stacking energy: -33.975 Base-Backbone interact. energy: -1.087 local terms energy: -68.567727 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -10.166 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: 333 Temperature: 0.900000 Total energy: -395.941752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941752 (E_RNA) where: Base-Base interactions energy: -264.151 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.410 local terms energy: -131.381190 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -384.704272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.704272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.704272 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -111.761 Base-Backbone interact. energy: -1.717 local terms energy: -128.363422 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -375.860189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.860189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.860189 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -116.408 Base-Backbone interact. energy: 0.493 local terms energy: -118.072211 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -341.587279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.587279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.587279 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.064 local terms energy: -104.789632 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -363.148485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.148485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.148485 (E_RNA) where: Base-Base interactions energy: -242.647 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.007 local terms energy: -120.494575 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -296.691971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.691971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.691971 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.897 local terms energy: -106.694785 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -28.753 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: 333 Temperature: 1.200000 Total energy: -282.521779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521779 (E_RNA) where: Base-Base interactions energy: -183.362 where: short stacking energy: -88.446 Base-Backbone interact. energy: 0.225 local terms energy: -99.385145 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -21.669 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -130.206875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.206875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.206875 (E_RNA) where: Base-Base interactions energy: -55.244 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.543 local terms energy: -74.420555 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -7.830 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -122.604725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.604725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.604725 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -33.463 Base-Backbone interact. energy: 0.634 local terms energy: -66.498631 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: 4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -109.267428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.267428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.267428 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -36.179 Base-Backbone interact. energy: 0.351 local terms energy: -62.427324 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -381.931487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.931487 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.725 local terms energy: -118.165287 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -32.352 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -385.944188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944188 (E_RNA) where: Base-Base interactions energy: -267.678 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.280 local terms energy: -117.986685 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -374.133549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.133549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133549 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.024 local terms energy: -112.673833 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -332.649383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.649383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.649383 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.296 local terms energy: -107.267226 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -352.078424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078424 (E_RNA) where: Base-Base interactions energy: -246.695 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.361 local terms energy: -105.022387 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -32.175 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -329.248705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.248705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.248705 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.988 local terms energy: -95.940339 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -277.937264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.937264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.937264 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.564 local terms energy: -84.534340 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -16.904 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -121.046559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.046559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.046559 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.372 local terms energy: -72.830977 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -123.886232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886232 (E_RNA) where: Base-Base interactions energy: -54.279 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.226 local terms energy: -69.380559 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -108.037292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.037292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.037292 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -30.782 Base-Backbone interact. energy: 0.985 local terms energy: -68.636678 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -377.082629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.082629 (E_RNA) where: Base-Base interactions energy: -245.602 where: short stacking energy: -111.165 Base-Backbone interact. energy: -0.024 local terms energy: -131.456834 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -34.934 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -382.433593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.433593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.433593 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.003 local terms energy: -120.882367 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -16.033 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: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -377.980671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.980671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.980671 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.434 local terms energy: -114.056320 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -18.178 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -367.826856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826856 (E_RNA) where: Base-Base interactions energy: -250.809 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.057 local terms energy: -116.961511 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.987 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -327.533349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.533349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533349 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.504 local terms energy: -113.222322 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -351.283496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.283496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.283496 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -103.307 Base-Backbone interact. energy: 0.741 local terms energy: -104.570790 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -254.810407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.810407 (E_RNA) where: Base-Base interactions energy: -164.450 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.064 local terms energy: -90.296084 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -124.332472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.332472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.332472 (E_RNA) where: Base-Base interactions energy: -52.183 where: short stacking energy: -31.521 Base-Backbone interact. energy: 3.450 local terms energy: -75.599075 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -123.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.055599 (E_RNA) where: Base-Base interactions energy: -37.878 where: short stacking energy: -29.884 Base-Backbone interact. energy: 2.766 local terms energy: -87.943842 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -106.006180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.006180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.006180 (E_RNA) where: Base-Base interactions energy: -48.571 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.140 local terms energy: -57.294817 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -394.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267802 (E_RNA) where: Base-Base interactions energy: -263.640 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.011 local terms energy: -130.616806 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -370.046570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.046570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046570 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -107.413 Base-Backbone interact. energy: -0.211 local terms energy: -121.483293 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -35.088 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -380.850254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.850254 (E_RNA) where: Base-Base interactions energy: -259.081 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.007 local terms energy: -121.762333 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -370.494529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494529 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.691 local terms energy: -123.428401 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -35.926 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -314.077351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.077351 (E_RNA) where: Base-Base interactions energy: -203.942 where: short stacking energy: -89.184 Base-Backbone interact. energy: -1.148 local terms energy: -108.988278 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -351.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.490715 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.003 local terms energy: -109.808919 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -29.775 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -242.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.798431 (E_RNA) where: Base-Base interactions energy: -151.348 where: short stacking energy: -68.141 Base-Backbone interact. energy: -1.684 local terms energy: -89.767178 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -113.034925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.034925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.034925 (E_RNA) where: Base-Base interactions energy: -41.050 where: short stacking energy: -35.896 Base-Backbone interact. energy: -0.462 local terms energy: -71.522486 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -105.743419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.743419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743419 (E_RNA) where: Base-Base interactions energy: -36.923 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.725 local terms energy: -68.094744 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: 3.966 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -105.878369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.878369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.878369 (E_RNA) where: Base-Base interactions energy: -46.817 where: short stacking energy: -27.105 Base-Backbone interact. energy: 0.204 local terms energy: -59.265521 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: 4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -385.826462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.826462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.826462 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.050 local terms energy: -126.929860 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -388.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393775 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.030 local terms energy: -115.890607 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -370.212981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.212981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.212981 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.550 local terms energy: -118.231720 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -364.711023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.711023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711023 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.828 local terms energy: -119.156788 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -37.617 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -304.260623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.260623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.260623 (E_RNA) where: Base-Base interactions energy: -203.392 where: short stacking energy: -80.722 Base-Backbone interact. energy: -0.314 local terms energy: -100.554997 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -325.968371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.968371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968371 (E_RNA) where: Base-Base interactions energy: -218.592 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.009 local terms energy: -107.367857 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -287.999421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.999421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.999421 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.081 local terms energy: -84.343544 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -124.766619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.766619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.766619 (E_RNA) where: Base-Base interactions energy: -40.029 where: short stacking energy: -40.029 Base-Backbone interact. energy: -0.970 local terms energy: -83.768368 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -110.161828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.161828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.161828 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -33.877 Base-Backbone interact. energy: 0.789 local terms energy: -67.877946 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -7.151 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: 337 Temperature: 1.350000 Total energy: -101.076454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076454 (E_RNA) where: Base-Base interactions energy: -55.078 where: short stacking energy: -23.822 Base-Backbone interact. energy: 1.250 local terms energy: -47.249089 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: 2.566 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -394.806635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.806635 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.118 local terms energy: -125.669901 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -383.766954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766954 (E_RNA) where: Base-Base interactions energy: -256.019 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.340 local terms energy: -127.408002 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -366.965867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.965867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.965867 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.081 local terms energy: -108.164813 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -369.216682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.216682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216682 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.075 local terms energy: -116.202603 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -317.651754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.651754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.651754 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -98.381 Base-Backbone interact. energy: 0.546 local terms energy: -110.344969 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -287.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.155893 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.692 local terms energy: -89.798478 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -292.968107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.968107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.968107 (E_RNA) where: Base-Base interactions energy: -199.304 where: short stacking energy: -74.238 Base-Backbone interact. energy: 0.801 local terms energy: -94.465422 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -16.758 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -118.487203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.487203 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.310 local terms energy: -74.750100 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -2.192 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: 338 Temperature: 1.300000 Total energy: -110.312352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.312352 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.591 local terms energy: -69.941890 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -96.759821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.759821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.759821 (E_RNA) where: Base-Base interactions energy: -27.794 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.480 local terms energy: -68.485460 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -397.390526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.390526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.390526 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -121.613 Base-Backbone interact. energy: -1.928 local terms energy: -120.856087 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -377.916559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916559 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.004 local terms energy: -121.154572 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -33.458 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -374.374881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.374881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.374881 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.185 local terms energy: -113.670229 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -380.487436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.487436 (E_RNA) where: Base-Base interactions energy: -263.594 where: short stacking energy: -121.697 Base-Backbone interact. energy: 0.080 local terms energy: -116.972800 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -324.322828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.322828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.322828 (E_RNA) where: Base-Base interactions energy: -215.461 where: short stacking energy: -99.536 Base-Backbone interact. energy: -2.190 local terms energy: -106.671977 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -268.493226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.493226 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.148 local terms energy: -86.951952 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -268.956447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.956447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.956447 (E_RNA) where: Base-Base interactions energy: -174.360 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.019 local terms energy: -94.577339 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -133.413566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.413566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.413566 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.234 local terms energy: -67.551045 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -128.126166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.126166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.126166 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -39.812 Base-Backbone interact. energy: -1.838 local terms energy: -73.524374 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -0.796 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -109.527394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527394 (E_RNA) where: Base-Base interactions energy: -34.965 where: short stacking energy: -32.948 Base-Backbone interact. energy: -0.119 local terms energy: -74.444311 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -388.701865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.701865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.701865 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.370 local terms energy: -125.673339 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -384.458955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.458955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.458955 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.018 local terms energy: -129.003111 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -382.592550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.592550 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.165 local terms energy: -126.799941 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.546 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -382.922332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.922332 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -125.640 Base-Backbone interact. energy: 0.413 local terms energy: -124.837394 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.336 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -334.647294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.647294 (E_RNA) where: Base-Base interactions energy: -219.633 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.069 local terms energy: -114.945783 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -298.449114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.449114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.449114 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -85.681 Base-Backbone interact. energy: -0.057 local terms energy: -89.865676 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -267.827126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.827126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.827126 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.186 local terms energy: -99.520709 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -127.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.422125 (E_RNA) where: Base-Base interactions energy: -61.825 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.507 local terms energy: -65.090170 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -114.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.469177 (E_RNA) where: Base-Base interactions energy: -40.371 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.236 local terms energy: -73.862340 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -112.296314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.296314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.296314 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.639 local terms energy: -70.430488 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.076470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076470 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.065 local terms energy: -123.111280 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -379.634318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.634318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634318 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.577 local terms energy: -123.267136 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -381.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.034214 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.413 local terms energy: -122.711287 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -35.788 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -368.022453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.022453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.022453 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.009 local terms energy: -122.273997 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -10.774 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -358.992985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.992985 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.595 local terms energy: -122.652869 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -299.762555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.762555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.762555 (E_RNA) where: Base-Base interactions energy: -198.075 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.071 local terms energy: -101.616138 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -276.483086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.483086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.483086 (E_RNA) where: Base-Base interactions energy: -176.227 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.205 local terms energy: -100.051032 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -23.424 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: 341 Temperature: 1.250000 Total energy: -129.517377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.517377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.517377 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.270 local terms energy: -80.694016 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -112.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.608798 (E_RNA) where: Base-Base interactions energy: -48.228 where: short stacking energy: -38.161 Base-Backbone interact. energy: -1.450 local terms energy: -62.931225 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -100.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918032 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.126 local terms energy: -69.380495 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -4.339 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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -393.830242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.830242 (E_RNA) where: Base-Base interactions energy: -262.054 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.008 local terms energy: -131.768330 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -381.739749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.739749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.739749 (E_RNA) where: Base-Base interactions energy: -265.190 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.007 local terms energy: -116.542569 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -32.733 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -376.047729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.047729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.047729 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.004 local terms energy: -118.814263 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -374.289241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.289241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289241 (E_RNA) where: Base-Base interactions energy: -252.630 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.105 local terms energy: -121.554318 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -371.991166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.991166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.991166 (E_RNA) where: Base-Base interactions energy: -248.758 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.418 local terms energy: -122.815141 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.691 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -320.093469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.093469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.093469 (E_RNA) where: Base-Base interactions energy: -219.650 where: short stacking energy: -89.646 Base-Backbone interact. energy: -0.575 local terms energy: -99.868059 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -293.204429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.204429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.204429 (E_RNA) where: Base-Base interactions energy: -191.687 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.447 local terms energy: -101.070393 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -148.532502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.532502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.532502 (E_RNA) where: Base-Base interactions energy: -59.620 where: short stacking energy: -42.749 Base-Backbone interact. energy: -0.605 local terms energy: -88.307299 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -109.550238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.550238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.550238 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.271 local terms energy: -68.409251 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -2.104 tors. eta vs tors. theta energy: -5.196 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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -104.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.297681 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -19.852 Base-Backbone interact. energy: -0.522 local terms energy: -68.307690 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 0.505 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: 343 Temperature: 0.900000 Total energy: -388.925027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.925027 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.410 local terms energy: -118.849353 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -392.328504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.328504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.328504 (E_RNA) where: Base-Base interactions energy: -261.323 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.717 local terms energy: -130.288462 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -372.038174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.038174 (E_RNA) where: Base-Base interactions energy: -249.431 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.008 local terms energy: -122.598474 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -369.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571140 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.001 local terms energy: -122.090497 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -360.124162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.124162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.124162 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.083 local terms energy: -113.389746 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -308.400885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.400885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.400885 (E_RNA) where: Base-Base interactions energy: -209.977 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.019 local terms energy: -98.405115 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -277.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.766978 (E_RNA) where: Base-Base interactions energy: -179.387 where: short stacking energy: -73.540 Base-Backbone interact. energy: -1.350 local terms energy: -97.030694 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -170.375002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.375002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.375002 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.609 local terms energy: -76.234871 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -9.232 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -110.546338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.546338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.546338 (E_RNA) where: Base-Base interactions energy: -38.581 where: short stacking energy: -29.555 Base-Backbone interact. energy: 0.096 local terms energy: -72.062209 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -111.863056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.863056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.863056 (E_RNA) where: Base-Base interactions energy: -37.768 where: short stacking energy: -34.968 Base-Backbone interact. energy: 3.551 local terms energy: -77.645932 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -2.707 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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -398.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786226 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.592 local terms energy: -121.908554 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -383.874655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.874655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.874655 (E_RNA) where: Base-Base interactions energy: -258.941 where: short stacking energy: -118.292 Base-Backbone interact. energy: -0.314 local terms energy: -124.619040 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -377.424208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424208 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.002 local terms energy: -119.283855 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -385.063010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.063010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.063010 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.400 local terms energy: -125.069095 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -362.098361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.098361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.098361 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.046 local terms energy: -112.730289 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -31.402 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -325.104353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.104353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.104353 (E_RNA) where: Base-Base interactions energy: -214.189 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.125 local terms energy: -110.790316 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -29.337 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -285.668569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.668569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668569 (E_RNA) where: Base-Base interactions energy: -185.636 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.249 local terms energy: -99.783505 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -173.135836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.135836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.135836 (E_RNA) where: Base-Base interactions energy: -85.846 where: short stacking energy: -41.618 Base-Backbone interact. energy: -1.070 local terms energy: -86.219702 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -7.111 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: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -117.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.095239 (E_RNA) where: Base-Base interactions energy: -45.834 where: short stacking energy: -44.270 Base-Backbone interact. energy: 2.179 local terms energy: -73.440393 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -115.135076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.135076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.135076 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -35.666 Base-Backbone interact. energy: -1.448 local terms energy: -60.800878 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -397.836841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836841 (E_RNA) where: Base-Base interactions energy: -265.058 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.591 local terms energy: -132.188030 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -377.262665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.262665 (E_RNA) where: Base-Base interactions energy: -251.529 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.265 local terms energy: -125.469085 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -32.558 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -386.116706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.116706 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.001 local terms energy: -122.335008 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -35.403 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -372.626486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.626486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.626486 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.290 local terms energy: -121.235162 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -21.264 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -370.726101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.726101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.726101 (E_RNA) where: Base-Base interactions energy: -251.767 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.879 local terms energy: -118.079214 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -311.241921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.241921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.241921 (E_RNA) where: Base-Base interactions energy: -222.830 where: short stacking energy: -91.896 Base-Backbone interact. energy: 0.172 local terms energy: -88.583101 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -293.177139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.177139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.177139 (E_RNA) where: Base-Base interactions energy: -185.014 where: short stacking energy: -82.581 Base-Backbone interact. energy: 0.018 local terms energy: -108.180558 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -129.041037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.041037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.041037 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -42.061 Base-Backbone interact. energy: 0.062 local terms energy: -83.842907 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -4.668 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -130.881140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.881140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.881140 (E_RNA) where: Base-Base interactions energy: -58.754 where: short stacking energy: -23.678 Base-Backbone interact. energy: -0.762 local terms energy: -71.364363 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -14.633 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -115.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.991323 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -45.851 Base-Backbone interact. energy: -1.373 local terms energy: -64.623509 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -5.128 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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -397.977713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.977713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.977713 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.402 local terms energy: -127.371536 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -395.438955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.438955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438955 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.006 local terms energy: -120.865049 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -369.900455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.900455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.900455 (E_RNA) where: Base-Base interactions energy: -251.722 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.007 local terms energy: -118.171848 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -366.716255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.716255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.716255 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -110.222 Base-Backbone interact. energy: -1.280 local terms energy: -110.299664 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -365.296979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.296979 (E_RNA) where: Base-Base interactions energy: -249.277 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.356 local terms energy: -115.664202 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -310.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.175432 (E_RNA) where: Base-Base interactions energy: -202.932 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.210 local terms energy: -107.034083 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -249.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.408805 (E_RNA) where: Base-Base interactions energy: -164.131 where: short stacking energy: -66.159 Base-Backbone interact. energy: -1.574 local terms energy: -83.703685 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -126.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.273799 (E_RNA) where: Base-Base interactions energy: -41.622 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.938 local terms energy: -83.713472 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -105.280929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.280929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.280929 (E_RNA) where: Base-Base interactions energy: -25.886 where: short stacking energy: -17.512 Base-Backbone interact. energy: -0.728 local terms energy: -78.667267 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: 3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -106.432554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.432554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432554 (E_RNA) where: Base-Base interactions energy: -36.216 where: short stacking energy: -26.896 Base-Backbone interact. energy: 3.027 local terms energy: -73.243320 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -381.366605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366605 (E_RNA) where: Base-Base interactions energy: -263.400 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.444 local terms energy: -117.523288 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -382.566180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.566180 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.663 local terms energy: -128.564180 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -377.454172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.454172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.454172 (E_RNA) where: Base-Base interactions energy: -253.626 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.110 local terms energy: -123.718490 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -369.704184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.704184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.704184 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.035 local terms energy: -120.978415 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.517 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -356.567603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.567603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.567603 (E_RNA) where: Base-Base interactions energy: -245.975 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.013 local terms energy: -110.579923 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -322.523285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.523285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.523285 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.120 local terms energy: -100.641000 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -24.249 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -260.575980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.575980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.575980 (E_RNA) where: Base-Base interactions energy: -165.641 where: short stacking energy: -84.863 Base-Backbone interact. energy: -1.034 local terms energy: -93.901055 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -108.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077874 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -31.031 Base-Backbone interact. energy: -0.674 local terms energy: -65.086642 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -109.745573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.745573 (E_RNA) where: Base-Base interactions energy: -35.361 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.379 local terms energy: -74.005702 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -108.622295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.622295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.622295 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -26.503 Base-Backbone interact. energy: -0.395 local terms energy: -72.113736 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -394.758177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.758177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.758177 (E_RNA) where: Base-Base interactions energy: -271.087 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.498 local terms energy: -123.173716 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -387.906591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.906591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.906591 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -114.207 Base-Backbone interact. energy: -1.837 local terms energy: -128.793964 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -389.759388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.759388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.759388 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.229 local terms energy: -127.060735 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.045 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -360.372119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.372119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.372119 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -110.852 Base-Backbone interact. energy: 0.165 local terms energy: -125.862287 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -342.643133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.643133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643133 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -89.929 Base-Backbone interact. energy: -1.870 local terms energy: -101.780621 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -23.663 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -351.004061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.004061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.004061 (E_RNA) where: Base-Base interactions energy: -236.519 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.104 local terms energy: -114.381189 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -249.027620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.027620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.027620 (E_RNA) where: Base-Base interactions energy: -169.608 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.810 local terms energy: -78.609851 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -3.652 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -127.121400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.121400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.121400 (E_RNA) where: Base-Base interactions energy: -51.326 where: short stacking energy: -46.823 Base-Backbone interact. energy: -0.519 local terms energy: -75.275882 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -115.804908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804908 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.058 local terms energy: -65.278242 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -101.130636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.130636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.130636 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -32.643 Base-Backbone interact. energy: 2.112 local terms energy: -55.750412 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: 2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -404.664785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664785 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -118.834 Base-Backbone interact. energy: -1.121 local terms energy: -133.109552 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -379.603700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.603700 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.836 local terms energy: -126.579641 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -375.217586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.217586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.217586 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.019 local terms energy: -122.307520 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -363.799053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.799053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.799053 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.245 local terms energy: -117.201547 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -333.467795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.467795 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.692 local terms energy: -101.528878 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -342.476845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.476845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.476845 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.301 local terms energy: -105.757899 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -253.730674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730674 (E_RNA) where: Base-Base interactions energy: -168.752 where: short stacking energy: -60.425 Base-Backbone interact. energy: 0.827 local terms energy: -85.806214 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -133.836144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.836144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.836144 (E_RNA) where: Base-Base interactions energy: -56.595 where: short stacking energy: -46.437 Base-Backbone interact. energy: -0.369 local terms energy: -76.871490 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -112.215319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.215319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.215319 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.713 local terms energy: -61.197484 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.625 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -119.063532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.063532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.063532 (E_RNA) where: Base-Base interactions energy: -50.569 where: short stacking energy: -26.488 Base-Backbone interact. energy: -0.149 local terms energy: -68.346443 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -392.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.262968 (E_RNA) where: Base-Base interactions energy: -269.839 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.613 local terms energy: -121.811336 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.322 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -380.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.283706 (E_RNA) where: Base-Base interactions energy: -259.926 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.001 local terms energy: -120.356852 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -371.091300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.091300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091300 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.168 local terms energy: -118.769846 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.919 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -366.872337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872337 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.009 local terms energy: -117.439881 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.284 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -343.483843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483843 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.133 local terms energy: -105.094714 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -329.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.514394 (E_RNA) where: Base-Base interactions energy: -221.535 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.807 local terms energy: -107.171822 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -266.910052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.910052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.910052 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -62.376 Base-Backbone interact. energy: -2.092 local terms energy: -87.174490 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -107.138266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.138266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.138266 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -39.053 Base-Backbone interact. energy: 0.567 local terms energy: -65.829869 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -126.297527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.297527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.297527 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.411 local terms energy: -72.719193 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -8.042 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -117.182789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.182789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.182789 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.469 local terms energy: -75.834550 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -384.794934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.794934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.794934 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.012 local terms energy: -125.219930 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -379.246078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.246078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246078 (E_RNA) where: Base-Base interactions energy: -252.380 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.088 local terms energy: -126.777388 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -371.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384819 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -107.561 Base-Backbone interact. energy: 0.673 local terms energy: -112.836812 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -375.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.599171 (E_RNA) where: Base-Base interactions energy: -252.343 where: short stacking energy: -114.281 Base-Backbone interact. energy: -1.670 local terms energy: -121.585701 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.385 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -348.309931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309931 (E_RNA) where: Base-Base interactions energy: -240.380 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.018 local terms energy: -107.911285 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -26.446 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -323.643022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.643022 (E_RNA) where: Base-Base interactions energy: -220.276 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.291 local terms energy: -103.076759 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -11.216 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -246.132826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.132826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.132826 (E_RNA) where: Base-Base interactions energy: -151.361 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.645 local terms energy: -94.127364 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -120.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.696862 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -33.025 Base-Backbone interact. energy: -1.109 local terms energy: -78.963920 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -122.041118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.041118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.041118 (E_RNA) where: Base-Base interactions energy: -53.690 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.371 local terms energy: -67.980328 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -1.657 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.112904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.112904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112904 (E_RNA) where: Base-Base interactions energy: -35.699 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.325 local terms energy: -67.089390 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -11.775 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -375.957963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.957963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.957963 (E_RNA) where: Base-Base interactions energy: -258.161 where: short stacking energy: -111.950 Base-Backbone interact. energy: 0.125 local terms energy: -117.922174 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -384.527052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.527052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.527052 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.520 local terms energy: -123.871060 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.465 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -388.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.489230 (E_RNA) where: Base-Base interactions energy: -267.535 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.238 local terms energy: -120.716164 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -360.486541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.486541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.486541 (E_RNA) where: Base-Base interactions energy: -257.784 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.365 local terms energy: -102.338071 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -350.815595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.815595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.815595 (E_RNA) where: Base-Base interactions energy: -239.230 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.094 local terms energy: -111.491530 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -17.724 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -328.714058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.714058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.714058 (E_RNA) where: Base-Base interactions energy: -226.843 where: short stacking energy: -86.578 Base-Backbone interact. energy: -0.496 local terms energy: -101.375088 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -233.967019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.967019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.967019 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.266 local terms energy: -83.509266 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -115.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.677082 (E_RNA) where: Base-Base interactions energy: -52.170 where: short stacking energy: -39.117 Base-Backbone interact. energy: 2.749 local terms energy: -66.255217 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -114.843749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.843749 (E_RNA) where: Base-Base interactions energy: -38.625 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.231 local terms energy: -75.987322 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: 1.296 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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -102.405361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.405361 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -29.099 Base-Backbone interact. energy: -1.402 local terms energy: -67.394264 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -385.551842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.551842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551842 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.001 local terms energy: -126.399166 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.821 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -382.175156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.175156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175156 (E_RNA) where: Base-Base interactions energy: -256.123 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.377 local terms energy: -125.675062 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -381.439297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439297 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.577 local terms energy: -124.085044 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -379.387588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.387588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387588 (E_RNA) where: Base-Base interactions energy: -253.340 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.001 local terms energy: -126.046133 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -18.510 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -368.187566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.187566 (E_RNA) where: Base-Base interactions energy: -249.131 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.557 local terms energy: -118.499489 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -324.599090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599090 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.418 local terms energy: -107.641455 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -192.345267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.345267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.345267 (E_RNA) where: Base-Base interactions energy: -119.784 where: short stacking energy: -53.622 Base-Backbone interact. energy: -0.746 local terms energy: -71.815742 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.153 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -130.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.105500 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -34.436 Base-Backbone interact. energy: 0.220 local terms energy: -85.078982 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -175.560885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.560885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.560885 (E_RNA) where: Base-Base interactions energy: -98.442 where: short stacking energy: -59.120 Base-Backbone interact. energy: 0.001 local terms energy: -77.119752 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -8.611 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: 353 Temperature: 1.350000 Total energy: -111.382240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.382240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.382240 (E_RNA) where: Base-Base interactions energy: -42.808 where: short stacking energy: -40.439 Base-Backbone interact. energy: -0.301 local terms energy: -68.273649 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -389.075034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.075034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.075034 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.895 local terms energy: -120.671310 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -392.435862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.435862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.435862 (E_RNA) where: Base-Base interactions energy: -266.963 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.064 local terms energy: -125.408519 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -17.543 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -377.171317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.171317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.171317 (E_RNA) where: Base-Base interactions energy: -254.500 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.826 local terms energy: -121.845325 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -375.771725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771725 (E_RNA) where: Base-Base interactions energy: -257.713 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.012 local terms energy: -118.046997 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -357.944468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.944468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.944468 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.016 local terms energy: -113.897698 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -317.693859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.693859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.693859 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.440 local terms energy: -94.966823 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -230.638469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.638469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.638469 (E_RNA) where: Base-Base interactions energy: -139.276 where: short stacking energy: -58.364 Base-Backbone interact. energy: -0.212 local terms energy: -91.150633 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -134.531700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.531700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.531700 (E_RNA) where: Base-Base interactions energy: -57.812 where: short stacking energy: -38.137 Base-Backbone interact. energy: -0.079 local terms energy: -76.640747 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -117.668585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.668585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.668585 (E_RNA) where: Base-Base interactions energy: -53.196 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.113 local terms energy: -64.359023 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -172.096549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.096549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.096549 (E_RNA) where: Base-Base interactions energy: -103.063 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.948 local terms energy: -68.085689 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -389.203253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.203253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.203253 (E_RNA) where: Base-Base interactions energy: -256.921 where: short stacking energy: -117.544 Base-Backbone interact. energy: 0.409 local terms energy: -132.691883 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -385.709753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709753 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.002 local terms energy: -120.758494 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -375.384151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.384151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384151 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.114 local terms energy: -116.208825 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -375.967785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967785 (E_RNA) where: Base-Base interactions energy: -255.993 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.017 local terms energy: -119.957533 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -357.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.179265 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -106.262 Base-Backbone interact. energy: 0.127 local terms energy: -110.374323 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -315.422926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.422926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.422926 (E_RNA) where: Base-Base interactions energy: -210.748 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.458 local terms energy: -104.217354 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -243.660575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.660575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.660575 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -68.903 Base-Backbone interact. energy: -1.780 local terms energy: -87.923467 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -123.729199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.729199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.729199 (E_RNA) where: Base-Base interactions energy: -49.524 where: short stacking energy: -41.324 Base-Backbone interact. energy: 0.736 local terms energy: -74.941605 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.945 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -115.292463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.292463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.292463 (E_RNA) where: Base-Base interactions energy: -43.284 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.093 local terms energy: -71.914953 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -124.360177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.360177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.360177 (E_RNA) where: Base-Base interactions energy: -64.333 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.185 local terms energy: -59.842563 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -398.060806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.060806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.060806 (E_RNA) where: Base-Base interactions energy: -265.055 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.283 local terms energy: -132.723187 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -387.536113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.536113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536113 (E_RNA) where: Base-Base interactions energy: -265.691 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.337 local terms energy: -121.507445 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -381.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.220800 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.726 local terms energy: -124.836856 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -358.796731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.796731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.796731 (E_RNA) where: Base-Base interactions energy: -242.922 where: short stacking energy: -98.866 Base-Backbone interact. energy: -0.090 local terms energy: -115.784576 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -384.393496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.393496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.393496 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.003 local terms energy: -118.745494 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -300.627891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.627891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.627891 (E_RNA) where: Base-Base interactions energy: -201.005 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.158 local terms energy: -99.465409 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -262.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.667345 (E_RNA) where: Base-Base interactions energy: -170.870 where: short stacking energy: -80.228 Base-Backbone interact. energy: -0.106 local terms energy: -91.691716 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -135.277908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.277908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.277908 (E_RNA) where: Base-Base interactions energy: -68.673 where: short stacking energy: -38.215 Base-Backbone interact. energy: 3.464 local terms energy: -70.068694 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -121.219626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.219626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.219626 (E_RNA) where: Base-Base interactions energy: -42.458 where: short stacking energy: -29.934 Base-Backbone interact. energy: -0.287 local terms energy: -78.475463 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -130.224401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.224401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.224401 (E_RNA) where: Base-Base interactions energy: -53.494 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.157 local terms energy: -76.573209 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -4.641 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -407.916405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.916405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.916405 (E_RNA) where: Base-Base interactions energy: -275.244 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.560 local terms energy: -132.113063 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.900 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -386.801037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.801037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.801037 (E_RNA) where: Base-Base interactions energy: -259.764 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.017 local terms energy: -127.019970 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -376.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.143815 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.009 local terms energy: -111.399792 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -365.576798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.576798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.576798 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.054 local terms energy: -115.949489 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -14.511 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -360.654643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.654643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.654643 (E_RNA) where: Base-Base interactions energy: -246.951 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.237 local terms energy: -113.467130 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -33.181 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -264.751846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.751846 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.043 local terms energy: -92.307298 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -298.367444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.367444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.367444 (E_RNA) where: Base-Base interactions energy: -189.662 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.461 local terms energy: -108.244771 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.757 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -124.957272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.957272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.957272 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -36.534 Base-Backbone interact. energy: -1.084 local terms energy: -76.061603 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -125.788787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.788787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.788787 (E_RNA) where: Base-Base interactions energy: -54.966 where: short stacking energy: -51.787 Base-Backbone interact. energy: -0.109 local terms energy: -70.713297 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -5.834 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -103.390212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.390212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.390212 (E_RNA) where: Base-Base interactions energy: -28.353 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.471 local terms energy: -74.566668 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -396.640416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.640416 (E_RNA) where: Base-Base interactions energy: -274.864 where: short stacking energy: -125.022 Base-Backbone interact. energy: 0.229 local terms energy: -122.004864 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -39.019 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -386.305168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305168 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.009 local terms energy: -129.433115 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -373.832974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.832974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832974 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -112.036 Base-Backbone interact. energy: -0.028 local terms energy: -120.790488 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -379.461176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461176 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.792 local terms energy: -119.933724 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -363.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.149362 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.287 local terms energy: -116.486050 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -273.539166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.539166 (E_RNA) where: Base-Base interactions energy: -186.955 where: short stacking energy: -81.222 Base-Backbone interact. energy: -0.194 local terms energy: -86.390101 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -296.323449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.323449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.323449 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.573 local terms energy: -97.820130 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -126.082447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.082447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.082447 (E_RNA) where: Base-Base interactions energy: -48.200 where: short stacking energy: -48.200 Base-Backbone interact. energy: 1.063 local terms energy: -78.944827 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -125.728872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.728872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.728872 (E_RNA) where: Base-Base interactions energy: -44.396 where: short stacking energy: -36.624 Base-Backbone interact. energy: -0.279 local terms energy: -81.054059 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -107.664991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664991 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -35.182 Base-Backbone interact. energy: -0.354 local terms energy: -70.624213 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -385.039129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.039129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039129 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.287 local terms energy: -125.252988 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -377.248378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.248378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.248378 (E_RNA) where: Base-Base interactions energy: -261.190 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.039 local terms energy: -116.019432 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -381.453313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453313 (E_RNA) where: Base-Base interactions energy: -257.572 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.000 local terms energy: -123.881120 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -38.766 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -363.276421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.276421 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.170 local terms energy: -119.920609 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -351.863138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.863138 (E_RNA) where: Base-Base interactions energy: -242.442 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.024 local terms energy: -109.398005 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -310.581352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581352 (E_RNA) where: Base-Base interactions energy: -216.416 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.502 local terms energy: -93.664004 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -259.991648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.991648 (E_RNA) where: Base-Base interactions energy: -186.326 where: short stacking energy: -74.073 Base-Backbone interact. energy: 0.101 local terms energy: -73.767492 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.508 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -114.535032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.535032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.535032 (E_RNA) where: Base-Base interactions energy: -54.267 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.610 local terms energy: -59.658108 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -122.809076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.809076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.809076 (E_RNA) where: Base-Base interactions energy: -52.283 where: short stacking energy: -53.383 Base-Backbone interact. energy: -0.155 local terms energy: -70.371048 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -113.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.094792 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -34.080 Base-Backbone interact. energy: -0.205 local terms energy: -76.121586 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -8.225 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: 360 Temperature: 0.900000 Total energy: -396.412990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.412990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.412990 (E_RNA) where: Base-Base interactions energy: -278.416 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.001 local terms energy: -117.996405 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -391.166990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166990 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.011 local terms energy: -122.762079 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -15.690 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -368.148166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.148166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.148166 (E_RNA) where: Base-Base interactions energy: -250.773 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.106 local terms energy: -117.268787 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -378.870813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.870813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870813 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.040 local terms energy: -118.086667 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.414 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -319.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.109452 (E_RNA) where: Base-Base interactions energy: -205.333 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.012 local terms energy: -113.764302 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -27.905 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -350.303218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.303218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.303218 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.004 local terms energy: -112.440457 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -37.213 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: 360 Temperature: 1.200000 Total energy: -266.366243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.366243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.366243 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.457 local terms energy: -87.540591 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -120.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263852 (E_RNA) where: Base-Base interactions energy: -46.402 where: short stacking energy: -39.072 Base-Backbone interact. energy: -0.270 local terms energy: -73.591482 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.741 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -111.428146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.428146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.428146 (E_RNA) where: Base-Base interactions energy: -36.723 where: short stacking energy: -29.359 Base-Backbone interact. energy: 0.874 local terms energy: -75.578553 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -108.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.617492 (E_RNA) where: Base-Base interactions energy: -33.578 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.155 local terms energy: -74.884588 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.135 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -392.372546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.372546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.372546 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -119.113 Base-Backbone interact. energy: 0.065 local terms energy: -129.173323 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -391.856678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.856678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.856678 (E_RNA) where: Base-Base interactions energy: -263.755 where: short stacking energy: -122.194 Base-Backbone interact. energy: 0.664 local terms energy: -128.766275 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -380.683252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.683252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.683252 (E_RNA) where: Base-Base interactions energy: -256.756 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.632 local terms energy: -123.296051 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -368.816667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.816667 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.526 local terms energy: -120.576706 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -318.416189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.416189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.416189 (E_RNA) where: Base-Base interactions energy: -209.922 where: short stacking energy: -90.652 Base-Backbone interact. energy: -0.098 local terms energy: -108.396599 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.941 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -365.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.837442 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.217 local terms energy: -117.363116 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -268.845910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.845910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.845910 (E_RNA) where: Base-Base interactions energy: -171.691 where: short stacking energy: -81.619 Base-Backbone interact. energy: 0.709 local terms energy: -97.863550 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -158.904320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.904320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.904320 (E_RNA) where: Base-Base interactions energy: -79.834 where: short stacking energy: -52.515 Base-Backbone interact. energy: -0.286 local terms energy: -78.784336 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -113.665579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.665579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.665579 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -39.601 Base-Backbone interact. energy: -0.382 local terms energy: -70.837845 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -121.798244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.798244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.798244 (E_RNA) where: Base-Base interactions energy: -56.754 where: short stacking energy: -23.993 Base-Backbone interact. energy: -0.572 local terms energy: -64.472082 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: 5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -392.967860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.967860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.967860 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -111.591 Base-Backbone interact. energy: -1.949 local terms energy: -121.745962 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -384.857626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.857626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.857626 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.609 local terms energy: -130.075699 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -379.406164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.406164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.406164 (E_RNA) where: Base-Base interactions energy: -256.161 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.101 local terms energy: -123.144115 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -364.737556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.737556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.737556 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.001 local terms energy: -120.441831 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.046 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -356.083868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.083868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083868 (E_RNA) where: Base-Base interactions energy: -251.809 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.014 local terms energy: -104.260633 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -302.563146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.563146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.563146 (E_RNA) where: Base-Base interactions energy: -191.160 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.198 local terms energy: -111.205059 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -17.960 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -259.265897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.265897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.265897 (E_RNA) where: Base-Base interactions energy: -162.799 where: short stacking energy: -74.627 Base-Backbone interact. energy: 0.409 local terms energy: -96.876020 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -163.137607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.137607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.137607 (E_RNA) where: Base-Base interactions energy: -91.394 where: short stacking energy: -42.482 Base-Backbone interact. energy: -0.285 local terms energy: -71.458810 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -111.019913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.019913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.019913 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -22.430 Base-Backbone interact. energy: -0.489 local terms energy: -70.232747 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -108.195599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.195599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.195599 (E_RNA) where: Base-Base interactions energy: -43.502 where: short stacking energy: -20.617 Base-Backbone interact. energy: 0.961 local terms energy: -65.653990 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -7.588 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: 3.813 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -396.501589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.501589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.501589 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.012 local terms energy: -128.827656 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -383.136752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.136752 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.280 local terms energy: -116.472451 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -378.428765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.428765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.428765 (E_RNA) where: Base-Base interactions energy: -257.885 where: short stacking energy: -117.468 Base-Backbone interact. energy: 0.663 local terms energy: -121.206257 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -372.553739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.553739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.553739 (E_RNA) where: Base-Base interactions energy: -252.218 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.080 local terms energy: -120.255460 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -356.223070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.223070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.223070 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.001 local terms energy: -110.164366 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -324.474437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.474437 (E_RNA) where: Base-Base interactions energy: -227.143 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.009 local terms energy: -97.321602 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -281.889989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.889989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.889989 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.715 local terms energy: -100.540173 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -124.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.117175 (E_RNA) where: Base-Base interactions energy: -37.431 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.523 local terms energy: -86.162892 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -157.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.414272 (E_RNA) where: Base-Base interactions energy: -94.626 where: short stacking energy: -46.531 Base-Backbone interact. energy: -0.181 local terms energy: -62.607155 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -115.705597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.705597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.705597 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -32.216 Base-Backbone interact. energy: -0.388 local terms energy: -72.377903 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -3.993 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.754841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.754841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.754841 (E_RNA) where: Base-Base interactions energy: -283.509 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.289 local terms energy: -110.957071 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -381.830668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.830668 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.538 local terms energy: -122.769147 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -376.999681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.999681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.999681 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.504 local terms energy: -127.551508 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.594 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -375.599875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.599875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.599875 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.068 local terms energy: -121.387212 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -333.966618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.966618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.966618 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.036 local terms energy: -100.423559 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -15.226 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -332.738162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738162 (E_RNA) where: Base-Base interactions energy: -221.760 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.286 local terms energy: -110.692299 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -28.054 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -270.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.487758 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -74.264 Base-Backbone interact. energy: -1.291 local terms energy: -101.042394 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -123.952027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.952027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.952027 (E_RNA) where: Base-Base interactions energy: -48.677 where: short stacking energy: -32.626 Base-Backbone interact. energy: -1.105 local terms energy: -74.170038 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -1.946 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -167.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.503055 (E_RNA) where: Base-Base interactions energy: -113.884 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.187 local terms energy: -53.432052 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -6.867 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -141.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.521628 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.785 local terms energy: -69.907409 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -401.083271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.083271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.083271 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.250 local terms energy: -128.690543 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -385.911356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.911356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.911356 (E_RNA) where: Base-Base interactions energy: -268.523 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.302 local terms energy: -117.086648 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -16.694 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: 365 Temperature: 1.000000 Total energy: -381.950331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.950331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.950331 (E_RNA) where: Base-Base interactions energy: -265.342 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.411 local terms energy: -116.197667 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -34.883 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -372.383534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.383534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.383534 (E_RNA) where: Base-Base interactions energy: -253.927 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.016 local terms energy: -118.439956 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -334.458965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.458965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.458965 (E_RNA) where: Base-Base interactions energy: -234.354 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.935 local terms energy: -99.170186 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.160 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -350.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949838 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.005 local terms energy: -107.196523 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -271.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.104222 (E_RNA) where: Base-Base interactions energy: -164.896 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.587 local terms energy: -105.621540 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -184.820285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.820285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.820285 (E_RNA) where: Base-Base interactions energy: -101.699 where: short stacking energy: -53.564 Base-Backbone interact. energy: -2.048 local terms energy: -81.073096 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -109.710413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.710413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.710413 (E_RNA) where: Base-Base interactions energy: -40.490 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.210 local terms energy: -69.010340 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -123.392561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.392561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.392561 (E_RNA) where: Base-Base interactions energy: -47.517 where: short stacking energy: -39.422 Base-Backbone interact. energy: -1.214 local terms energy: -74.661226 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -391.119284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.119284 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -116.762 Base-Backbone interact. energy: -2.479 local terms energy: -125.704740 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -36.021 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -382.723453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.723453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.723453 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -121.489 Base-Backbone interact. energy: 0.555 local terms energy: -121.746085 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -377.819536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.819536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.819536 (E_RNA) where: Base-Base interactions energy: -252.400 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.064 local terms energy: -125.355817 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -371.218702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.218702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.218702 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.268 local terms energy: -114.374395 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -36.121 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -325.943170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.943170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.943170 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.012 local terms energy: -116.230043 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -18.039 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -358.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.248112 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.371 local terms energy: -115.820346 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -300.626960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.626960 (E_RNA) where: Base-Base interactions energy: -196.397 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.103 local terms energy: -104.127522 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -164.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.878082 (E_RNA) where: Base-Base interactions energy: -86.425 where: short stacking energy: -53.161 Base-Backbone interact. energy: -0.575 local terms energy: -77.878143 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -9.021 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -157.362143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362143 (E_RNA) where: Base-Base interactions energy: -84.433 where: short stacking energy: -37.397 Base-Backbone interact. energy: -0.672 local terms energy: -72.257579 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -114.353816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.353816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.353816 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -40.260 Base-Backbone interact. energy: -0.129 local terms energy: -73.964776 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -386.301814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.301814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.301814 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -114.240 Base-Backbone interact. energy: -1.775 local terms energy: -134.014414 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.268 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -390.997410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997410 (E_RNA) where: Base-Base interactions energy: -263.445 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.218 local terms energy: -127.335021 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -33.660 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -382.423115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.423115 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.608 local terms energy: -125.940641 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -36.998 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -378.651390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.651390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.651390 (E_RNA) where: Base-Base interactions energy: -253.042 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.728 local terms energy: -124.881516 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -321.220749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.220749 (E_RNA) where: Base-Base interactions energy: -212.370 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.066 local terms energy: -108.785311 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -25.233 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -341.725396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.725396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.725396 (E_RNA) where: Base-Base interactions energy: -229.322 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.022 local terms energy: -112.381625 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -307.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.901677 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -81.840 Base-Backbone interact. energy: -1.010 local terms energy: -108.669719 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -23.168 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -161.419569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.419569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.419569 (E_RNA) where: Base-Base interactions energy: -84.244 where: short stacking energy: -49.504 Base-Backbone interact. energy: -0.069 local terms energy: -77.105728 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -111.943819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.943819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.943819 (E_RNA) where: Base-Base interactions energy: -46.930 where: short stacking energy: -25.714 Base-Backbone interact. energy: -0.278 local terms energy: -64.735410 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: 3.216 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -101.445612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.445612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.445612 (E_RNA) where: Base-Base interactions energy: -35.839 where: short stacking energy: -27.739 Base-Backbone interact. energy: 0.406 local terms energy: -66.012796 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -397.469642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.469642 (E_RNA) where: Base-Base interactions energy: -270.682 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.050 local terms energy: -126.738533 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.735 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -383.544430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.544430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.544430 (E_RNA) where: Base-Base interactions energy: -266.537 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.245 local terms energy: -116.763050 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.118 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -372.614236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614236 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.011 local terms energy: -129.403250 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -388.585116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585116 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -119.011 Base-Backbone interact. energy: -1.451 local terms energy: -129.101953 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -326.761318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.761318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.761318 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.341 local terms energy: -106.615081 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -26.644 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -319.608585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.608585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.608585 (E_RNA) where: Base-Base interactions energy: -209.337 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.003 local terms energy: -110.269200 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -310.317859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.317859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.317859 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -79.221 Base-Backbone interact. energy: -1.580 local terms energy: -104.321821 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -174.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.523943 (E_RNA) where: Base-Base interactions energy: -95.815 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.131 local terms energy: -78.577947 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -9.144 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -115.383118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.383118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.383118 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.335 local terms energy: -74.242438 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: 4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -107.132056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.132056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.132056 (E_RNA) where: Base-Base interactions energy: -46.320 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.656 local terms energy: -60.156089 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -389.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.990477 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.405 local terms energy: -128.062983 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -391.731906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731906 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.056 local terms energy: -125.417410 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -388.680363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.680363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.680363 (E_RNA) where: Base-Base interactions energy: -260.045 where: short stacking energy: -124.568 Base-Backbone interact. energy: -0.508 local terms energy: -128.127612 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -37.399 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -375.514702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.514702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.514702 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.103 local terms energy: -127.456719 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -316.823109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.823109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.823109 (E_RNA) where: Base-Base interactions energy: -212.858 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.103 local terms energy: -103.862371 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -28.620 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: 369 Temperature: 1.150000 Total energy: -322.582034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.582034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582034 (E_RNA) where: Base-Base interactions energy: -211.517 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.631 local terms energy: -110.433688 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -19.433 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -312.571985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.571985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.571985 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.001 local terms energy: -111.718001 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -194.417991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.417991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.417991 (E_RNA) where: Base-Base interactions energy: -114.753 where: short stacking energy: -56.574 Base-Backbone interact. energy: -0.934 local terms energy: -78.731545 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.028 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -116.035138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.035138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.035138 (E_RNA) where: Base-Base interactions energy: -55.040 where: short stacking energy: -43.184 Base-Backbone interact. energy: 0.455 local terms energy: -61.450422 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: -5.302 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: 369 Temperature: 1.350000 Total energy: -157.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.699368 (E_RNA) where: Base-Base interactions energy: -80.653 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.948 local terms energy: -76.097678 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -397.907677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.907677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.907677 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.063 local terms energy: -126.591439 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -393.694292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.694292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.694292 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.001 local terms energy: -126.418797 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -385.600702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.600702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600702 (E_RNA) where: Base-Base interactions energy: -264.399 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.002 local terms energy: -121.199079 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.415 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -366.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.220572 (E_RNA) where: Base-Base interactions energy: -243.515 where: short stacking energy: -118.132 Base-Backbone interact. energy: -1.416 local terms energy: -121.289377 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -326.983518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.983518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983518 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -91.203 Base-Backbone interact. energy: 0.975 local terms energy: -95.191487 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -297.956529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.956529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.956529 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.236 local terms energy: -91.617263 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -297.897066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.897066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.897066 (E_RNA) where: Base-Base interactions energy: -200.083 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.466 local terms energy: -97.348015 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.439 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -174.020809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.020809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.020809 (E_RNA) where: Base-Base interactions energy: -96.404 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.466 local terms energy: -77.151448 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -140.814055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.814055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.814055 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -37.950 Base-Backbone interact. energy: -1.285 local terms energy: -77.862822 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -111.672239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.672239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.672239 (E_RNA) where: Base-Base interactions energy: -43.382 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.174 local terms energy: -68.117078 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -393.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029613 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.904 local terms energy: -132.568158 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -378.667753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.667753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.667753 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.065 local terms energy: -127.856118 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -385.975115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.975115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.975115 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.529 local terms energy: -115.479117 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -14.879 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -328.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.368599 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.295 local terms energy: -108.667480 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -351.901065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.901065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.901065 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.243 local terms energy: -110.095245 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.557 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -311.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457028 (E_RNA) where: Base-Base interactions energy: -205.654 where: short stacking energy: -92.952 Base-Backbone interact. energy: -0.040 local terms energy: -105.762592 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -324.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.063874 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.898 local terms energy: -103.848537 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -23.876 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -178.445882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.445882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.445882 (E_RNA) where: Base-Base interactions energy: -105.606 where: short stacking energy: -55.952 Base-Backbone interact. energy: -1.311 local terms energy: -71.528628 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -107.062828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.062828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.062828 (E_RNA) where: Base-Base interactions energy: -38.153 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.695 local terms energy: -68.214940 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: 6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -115.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.458289 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -36.362 Base-Backbone interact. energy: -0.330 local terms energy: -73.140624 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.875770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875770 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -118.186 Base-Backbone interact. energy: 0.272 local terms energy: -125.429116 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -376.672409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672409 (E_RNA) where: Base-Base interactions energy: -252.498 where: short stacking energy: -111.721 Base-Backbone interact. energy: 0.263 local terms energy: -124.437241 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.312 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -385.587977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.587977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.587977 (E_RNA) where: Base-Base interactions energy: -266.911 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.650 local terms energy: -118.027827 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -322.496013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.496013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.496013 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.006 local terms energy: -106.588792 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -330.397590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.397590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.397590 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -90.235 Base-Backbone interact. energy: -1.166 local terms energy: -112.652629 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -28.441 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -369.160338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.160338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.160338 (E_RNA) where: Base-Base interactions energy: -264.179 where: short stacking energy: -118.925 Base-Backbone interact. energy: 0.357 local terms energy: -105.337390 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -316.722215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.722215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.722215 (E_RNA) where: Base-Base interactions energy: -218.593 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.218 local terms energy: -97.911649 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -24.184 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -169.877289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.877289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.877289 (E_RNA) where: Base-Base interactions energy: -90.711 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.099 local terms energy: -79.067367 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.650 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: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -122.679222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.679222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.679222 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -50.936 Base-Backbone interact. energy: -1.759 local terms energy: -59.694425 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -103.785649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.785649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.785649 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -30.861 Base-Backbone interact. energy: 2.247 local terms energy: -62.017970 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -5.752 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -389.472468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472468 (E_RNA) where: Base-Base interactions energy: -260.195 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.036 local terms energy: -129.241442 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.957 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -390.154900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.154900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.154900 (E_RNA) where: Base-Base interactions energy: -269.707 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.361 local terms energy: -120.086184 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -373.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.487410 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -113.698 Base-Backbone interact. energy: 0.134 local terms energy: -121.855434 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -341.939482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.939482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939482 (E_RNA) where: Base-Base interactions energy: -232.202 where: short stacking energy: -95.762 Base-Backbone interact. energy: -0.342 local terms energy: -109.395879 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -323.925661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.925661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.925661 (E_RNA) where: Base-Base interactions energy: -211.219 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.472 local terms energy: -112.234140 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -27.748 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -363.726896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.726896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726896 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.425 local terms energy: -115.274041 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -32.728 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -295.684230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.684230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.684230 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.413 local terms energy: -95.750899 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -163.054711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.054711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.054711 (E_RNA) where: Base-Base interactions energy: -85.536 where: short stacking energy: -44.508 Base-Backbone interact. energy: -0.076 local terms energy: -77.442868 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -111.758693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.758693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.758693 (E_RNA) where: Base-Base interactions energy: -44.636 where: short stacking energy: -27.710 Base-Backbone interact. energy: 0.232 local terms energy: -67.355101 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -14.002 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -98.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.893127 (E_RNA) where: Base-Base interactions energy: -38.165 where: short stacking energy: -29.309 Base-Backbone interact. energy: 1.336 local terms energy: -62.063769 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -387.235136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.235136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.235136 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.725 local terms energy: -116.992000 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -389.093685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093685 (E_RNA) where: Base-Base interactions energy: -262.454 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.489 local terms energy: -126.150731 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -346.887645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.887645 (E_RNA) where: Base-Base interactions energy: -242.325 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.067 local terms energy: -104.495816 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -32.437 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -357.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.956835 (E_RNA) where: Base-Base interactions energy: -248.430 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.409 local terms energy: -109.117945 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -361.738424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.738424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.738424 (E_RNA) where: Base-Base interactions energy: -245.556 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.957 local terms energy: -115.224975 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.938 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -323.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.469468 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.452 local terms energy: -100.586086 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -309.284869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.284869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.284869 (E_RNA) where: Base-Base interactions energy: -202.737 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.061 local terms energy: -106.486890 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -166.636132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.636132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.636132 (E_RNA) where: Base-Base interactions energy: -82.423 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.409 local terms energy: -83.804564 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -8.574 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: 374 Temperature: 1.300000 Total energy: -108.262229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262229 (E_RNA) where: Base-Base interactions energy: -43.079 where: short stacking energy: -38.607 Base-Backbone interact. energy: 0.155 local terms energy: -65.337880 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -108.025515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.025515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.025515 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -22.515 Base-Backbone interact. energy: 0.154 local terms energy: -79.555565 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -384.572140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.572140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.572140 (E_RNA) where: Base-Base interactions energy: -260.580 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.457 local terms energy: -123.535388 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -396.785889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.785889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.785889 (E_RNA) where: Base-Base interactions energy: -273.626 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.571 local terms energy: -122.589122 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -355.407842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.407842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.407842 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -94.694 Base-Backbone interact. energy: -0.140 local terms energy: -114.945148 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -375.297551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.297551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.297551 (E_RNA) where: Base-Base interactions energy: -250.588 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.044 local terms energy: -124.666135 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -316.997776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.997776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.997776 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.111 local terms energy: -106.369493 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -318.483168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.483168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.483168 (E_RNA) where: Base-Base interactions energy: -210.480 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.294 local terms energy: -107.708712 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -305.155635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.155635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.155635 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.035 local terms energy: -105.155356 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -181.572145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.572145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.572145 (E_RNA) where: Base-Base interactions energy: -113.470 where: short stacking energy: -62.968 Base-Backbone interact. energy: 0.424 local terms energy: -68.526069 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -107.078460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.078460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078460 (E_RNA) where: Base-Base interactions energy: -35.855 where: short stacking energy: -30.100 Base-Backbone interact. energy: 0.160 local terms energy: -71.383049 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -12.843 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -98.708493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.708493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.708493 (E_RNA) where: Base-Base interactions energy: -31.528 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.508 local terms energy: -66.672606 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -391.825593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.825593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.825593 (E_RNA) where: Base-Base interactions energy: -264.913 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.217 local terms energy: -126.695613 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -392.701932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.701932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.701932 (E_RNA) where: Base-Base interactions energy: -261.055 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.004 local terms energy: -131.643029 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -380.525765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.525765 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.018 local terms energy: -127.722966 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -340.028386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.028386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.028386 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.032 local terms energy: -113.224823 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -323.423795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.423795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.423795 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.087 local terms energy: -115.121128 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -318.139648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.139648 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.042 local terms energy: -107.930668 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -27.155 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: 376 Temperature: 1.200000 Total energy: -318.518159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.518159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.518159 (E_RNA) where: Base-Base interactions energy: -216.840 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.308 local terms energy: -101.369756 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -13.333 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -206.141977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141977 (E_RNA) where: Base-Base interactions energy: -119.484 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.254 local terms energy: -86.404111 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -11.769 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -117.607251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.607251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.607251 (E_RNA) where: Base-Base interactions energy: -43.707 where: short stacking energy: -23.300 Base-Backbone interact. energy: -0.393 local terms energy: -73.507894 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: 5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -102.548827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.548827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.548827 (E_RNA) where: Base-Base interactions energy: -27.312 where: short stacking energy: -27.312 Base-Backbone interact. energy: 0.728 local terms energy: -75.964506 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -392.592943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.592943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.592943 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.630 local terms energy: -125.208994 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -384.588527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.588527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.588527 (E_RNA) where: Base-Base interactions energy: -259.645 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.086 local terms energy: -124.857242 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -387.419012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.419012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.419012 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.093 local terms energy: -122.845813 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.402 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -339.415874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.415874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415874 (E_RNA) where: Base-Base interactions energy: -230.389 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.068 local terms energy: -108.958642 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -324.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.993563 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.402 local terms energy: -99.818103 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -312.780659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.780659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.780659 (E_RNA) where: Base-Base interactions energy: -200.402 where: short stacking energy: -91.020 Base-Backbone interact. energy: 0.126 local terms energy: -112.505000 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.898 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -313.414263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.414263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.414263 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.770 local terms energy: -115.246262 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -28.561 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -226.274712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.274712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.274712 (E_RNA) where: Base-Base interactions energy: -133.399 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.548 local terms energy: -92.326936 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -19.130 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -114.957092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.957092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.957092 (E_RNA) where: Base-Base interactions energy: -47.044 where: short stacking energy: -41.631 Base-Backbone interact. energy: 3.206 local terms energy: -71.119173 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -111.359010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.359010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.359010 (E_RNA) where: Base-Base interactions energy: -46.059 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.705 local terms energy: -64.595295 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -6.494 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: 378 Temperature: 0.900000 Total energy: -387.603725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.603725 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.254 local terms energy: -126.994243 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -386.730229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.730229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.730229 (E_RNA) where: Base-Base interactions energy: -254.822 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.415 local terms energy: -131.492695 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -376.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.394462 (E_RNA) where: Base-Base interactions energy: -261.194 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.031 local terms energy: -115.168844 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -339.470705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.470705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.470705 (E_RNA) where: Base-Base interactions energy: -233.177 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.739 local terms energy: -105.553893 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -307.280497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.280497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.280497 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.140 local terms energy: -99.894112 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -321.028000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.028000 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -85.334 Base-Backbone interact. energy: -0.935 local terms energy: -107.384005 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.072 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -315.738598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738598 (E_RNA) where: Base-Base interactions energy: -207.262 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.840 local terms energy: -107.636488 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -28.570 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -212.442510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.442510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.442510 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.011 local terms energy: -83.861589 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -118.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869817 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.900 local terms energy: -72.346064 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -111.302607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.302607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.302607 (E_RNA) where: Base-Base interactions energy: -48.546 where: short stacking energy: -45.914 Base-Backbone interact. energy: -0.105 local terms energy: -62.650871 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -384.155950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.155950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.155950 (E_RNA) where: Base-Base interactions energy: -261.224 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.298 local terms energy: -122.633527 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.316 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -381.753882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.753882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.753882 (E_RNA) where: Base-Base interactions energy: -258.469 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.297 local terms energy: -122.988278 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -33.328 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -382.266487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.266487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.266487 (E_RNA) where: Base-Base interactions energy: -260.795 where: short stacking energy: -113.147 Base-Backbone interact. energy: -1.421 local terms energy: -120.050360 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -324.031151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.031151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.031151 (E_RNA) where: Base-Base interactions energy: -212.377 where: short stacking energy: -94.272 Base-Backbone interact. energy: -0.415 local terms energy: -111.238646 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.675 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -340.341158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.341158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.341158 (E_RNA) where: Base-Base interactions energy: -231.779 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.648 local terms energy: -107.914315 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -328.587329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.587329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.587329 (E_RNA) where: Base-Base interactions energy: -218.853 where: short stacking energy: -105.324 Base-Backbone interact. energy: -0.834 local terms energy: -108.900447 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -282.512867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.512867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.512867 (E_RNA) where: Base-Base interactions energy: -186.160 where: short stacking energy: -72.904 Base-Backbone interact. energy: 1.153 local terms energy: -97.505568 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -17.038 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -206.711419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.711419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.711419 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -54.071 Base-Backbone interact. energy: -2.494 local terms energy: -73.769960 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -10.356 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -127.126182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.126182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.126182 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -39.044 Base-Backbone interact. energy: -0.732 local terms energy: -72.468542 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -11.401 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: 379 Temperature: 1.350000 Total energy: -122.516764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.516764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516764 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -30.852 Base-Backbone interact. energy: -1.436 local terms energy: -57.138710 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -382.507336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.507336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.507336 (E_RNA) where: Base-Base interactions energy: -262.447 where: short stacking energy: -120.510 Base-Backbone interact. energy: 0.428 local terms energy: -120.488295 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -391.311188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.311188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.311188 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.027 local terms energy: -126.352168 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.722 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -382.087209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.087209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.087209 (E_RNA) where: Base-Base interactions energy: -266.740 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.187 local terms energy: -115.159434 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -331.957520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.957520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.957520 (E_RNA) where: Base-Base interactions energy: -214.282 where: short stacking energy: -94.264 Base-Backbone interact. energy: -1.078 local terms energy: -116.597179 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -343.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.832181 (E_RNA) where: Base-Base interactions energy: -229.008 where: short stacking energy: -101.580 Base-Backbone interact. energy: 0.053 local terms energy: -114.877722 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -28.853 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -337.638758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.638758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.638758 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -92.999 Base-Backbone interact. energy: -0.431 local terms energy: -113.679046 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -300.885239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.885239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.885239 (E_RNA) where: Base-Base interactions energy: -207.805 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.610 local terms energy: -92.470222 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -19.643 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -227.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.738934 (E_RNA) where: Base-Base interactions energy: -135.764 where: short stacking energy: -63.746 Base-Backbone interact. energy: 0.449 local terms energy: -92.424234 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.233 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -108.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.630380 (E_RNA) where: Base-Base interactions energy: -44.987 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.034 local terms energy: -63.609371 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -112.115773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.115773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.115773 (E_RNA) where: Base-Base interactions energy: -36.735 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.290 local terms energy: -75.090977 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -384.284032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.284032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.284032 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -121.428 Base-Backbone interact. energy: -1.870 local terms energy: -122.501130 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.333 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -387.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.546768 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -116.067 Base-Backbone interact. energy: 0.054 local terms energy: -124.228844 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -20.780 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -380.858581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.858581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.858581 (E_RNA) where: Base-Base interactions energy: -267.558 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.162 local terms energy: -113.137916 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -338.757494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.757494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757494 (E_RNA) where: Base-Base interactions energy: -230.028 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.533 local terms energy: -108.197209 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -310.978395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.978395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.978395 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.707 local terms energy: -104.167068 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -26.694 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -344.389557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.389557 (E_RNA) where: Base-Base interactions energy: -231.657 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.105 local terms energy: -112.627966 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -290.028362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.028362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.028362 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.040 local terms energy: -96.469377 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -12.684 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -227.887130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.887130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.887130 (E_RNA) where: Base-Base interactions energy: -141.935 where: short stacking energy: -64.318 Base-Backbone interact. energy: -0.355 local terms energy: -85.597364 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -14.608 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -118.690678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690678 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.189 local terms energy: -71.532111 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -1.656 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -111.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.875463 (E_RNA) where: Base-Base interactions energy: -34.977 where: short stacking energy: -23.549 Base-Backbone interact. energy: 0.541 local terms energy: -77.438889 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -389.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.453913 (E_RNA) where: Base-Base interactions energy: -260.392 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.386 local terms energy: -128.675717 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -388.522238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.522238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.522238 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.026 local terms energy: -125.014272 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -372.494939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.494939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.494939 (E_RNA) where: Base-Base interactions energy: -264.087 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.011 local terms energy: -108.397119 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -33.609 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -335.757021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.757021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.757021 (E_RNA) where: Base-Base interactions energy: -226.259 where: short stacking energy: -92.059 Base-Backbone interact. energy: 1.400 local terms energy: -110.898170 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -27.422 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -353.327662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.327662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.327662 (E_RNA) where: Base-Base interactions energy: -239.780 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.013 local terms energy: -113.534261 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -300.096633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.096633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.096633 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -82.490 Base-Backbone interact. energy: -0.078 local terms energy: -100.193127 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -24.376 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -287.702369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.702369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.702369 (E_RNA) where: Base-Base interactions energy: -187.208 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.334 local terms energy: -100.160671 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -13.715 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -222.634219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.634219 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.063 local terms energy: -77.255005 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -101.162064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.162064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.162064 (E_RNA) where: Base-Base interactions energy: -30.222 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.909 local terms energy: -70.031449 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: 1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -101.336456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.336456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.336456 (E_RNA) where: Base-Base interactions energy: -39.539 where: short stacking energy: -37.724 Base-Backbone interact. energy: -1.648 local terms energy: -60.150228 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.324 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -398.519850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.519850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.519850 (E_RNA) where: Base-Base interactions energy: -265.783 where: short stacking energy: -120.043 Base-Backbone interact. energy: -2.927 local terms energy: -129.809525 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -39.361 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -385.533414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.533414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533414 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.076 local terms energy: -125.918358 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -379.314435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314435 (E_RNA) where: Base-Base interactions energy: -253.111 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.021 local terms energy: -126.183201 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -355.618576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.618576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.618576 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.776 local terms energy: -113.225042 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -328.632008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632008 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -91.968 Base-Backbone interact. energy: -0.311 local terms energy: -99.957089 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -325.499025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.499025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.499025 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.715 local terms energy: -95.465852 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -309.198207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.198207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.198207 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.143 local terms energy: -103.148821 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -234.968605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968605 (E_RNA) where: Base-Base interactions energy: -142.031 where: short stacking energy: -69.814 Base-Backbone interact. energy: -0.048 local terms energy: -92.889872 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -117.020276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.020276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.020276 (E_RNA) where: Base-Base interactions energy: -56.616 where: short stacking energy: -37.460 Base-Backbone interact. energy: -0.490 local terms energy: -59.914699 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: 1.233 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: 383 Temperature: 1.350000 Total energy: -108.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.979801 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -43.609 Base-Backbone interact. energy: -1.324 local terms energy: -61.801548 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -385.854428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.854428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854428 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.173 local terms energy: -119.832575 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.353 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -383.706881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.706881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.706881 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.417 local terms energy: -126.136912 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -348.054387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054387 (E_RNA) where: Base-Base interactions energy: -235.393 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.239 local terms energy: -112.423000 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -362.094887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.094887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.094887 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -108.552 Base-Backbone interact. energy: -0.018 local terms energy: -114.185683 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -348.844634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.844634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844634 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.371 local terms energy: -119.968357 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -326.124788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.124788 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -87.304 Base-Backbone interact. energy: -0.871 local terms energy: -110.436964 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -26.273 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -319.578237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.578237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.578237 (E_RNA) where: Base-Base interactions energy: -216.654 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.050 local terms energy: -102.874145 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -238.163760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.163760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.163760 (E_RNA) where: Base-Base interactions energy: -140.059 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.225 local terms energy: -97.880328 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -114.063880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.063880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.063880 (E_RNA) where: Base-Base interactions energy: -27.715 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.097 local terms energy: -86.251355 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -97.426456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426456 (E_RNA) where: Base-Base interactions energy: -31.037 where: short stacking energy: -24.113 Base-Backbone interact. energy: -1.194 local terms energy: -65.196034 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -386.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.864651 (E_RNA) where: Base-Base interactions energy: -256.425 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.004 local terms energy: -130.436023 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.257 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -378.891402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891402 (E_RNA) where: Base-Base interactions energy: -264.886 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.788 local terms energy: -113.217884 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -30.510 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -355.860742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.860742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.860742 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.788 local terms energy: -110.139743 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -373.209064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.209064 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -110.905 Base-Backbone interact. energy: 0.107 local terms energy: -115.305239 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -362.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765463 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.036 local terms energy: -110.502952 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -32.002 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -320.484833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.484833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.484833 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -83.790 Base-Backbone interact. energy: -2.203 local terms energy: -96.865213 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -300.498343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.498343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.498343 (E_RNA) where: Base-Base interactions energy: -197.709 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.604 local terms energy: -102.185550 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.613 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -239.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.616740 (E_RNA) where: Base-Base interactions energy: -146.351 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.077 local terms energy: -93.188334 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -116.847915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.847915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.847915 (E_RNA) where: Base-Base interactions energy: -46.380 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.145 local terms energy: -70.323229 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -11.496 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -104.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.162065 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -43.709 Base-Backbone interact. energy: 1.845 local terms energy: -53.914142 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -1.299 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -381.237202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.237202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237202 (E_RNA) where: Base-Base interactions energy: -254.359 where: short stacking energy: -115.348 Base-Backbone interact. energy: -1.055 local terms energy: -125.822780 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -374.207562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207562 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.000 local terms energy: -117.221297 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -33.113 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -389.078766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.078766 (E_RNA) where: Base-Base interactions energy: -262.649 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.591 local terms energy: -125.839391 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -365.454583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.454583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.454583 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.517 local terms energy: -120.727775 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -363.985190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.985190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985190 (E_RNA) where: Base-Base interactions energy: -246.445 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.056 local terms energy: -117.484020 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -306.911025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911025 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -77.095 Base-Backbone interact. energy: -0.569 local terms energy: -111.381713 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.158 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -312.614517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.614517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.614517 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.239 local terms energy: -102.342458 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -234.890239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.890239 (E_RNA) where: Base-Base interactions energy: -142.360 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.012 local terms energy: -92.518263 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -22.377 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: 386 Temperature: 1.300000 Total energy: -114.369438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.369438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.369438 (E_RNA) where: Base-Base interactions energy: -41.347 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.938 local terms energy: -72.084588 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -124.273249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.273249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.273249 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -42.718 Base-Backbone interact. energy: -0.333 local terms energy: -75.114035 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -395.288957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.288957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.288957 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.001 local terms energy: -125.060745 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -385.488391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.488391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.488391 (E_RNA) where: Base-Base interactions energy: -268.956 where: short stacking energy: -122.217 Base-Backbone interact. energy: 0.076 local terms energy: -116.608245 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.480 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -389.720264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.720264 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.194 local terms energy: -128.178600 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -366.814480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.814480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.814480 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -107.034 Base-Backbone interact. energy: 2.034 local terms energy: -121.598862 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -362.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387548 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.624 local terms energy: -124.293556 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -319.680383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.680383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.680383 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -93.089 Base-Backbone interact. energy: -0.327 local terms energy: -93.222958 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -23.055 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -312.880757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.880757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.880757 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.102 local terms energy: -107.175057 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -244.805597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.805597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.805597 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.301 local terms energy: -85.438481 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -109.749437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.749437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.749437 (E_RNA) where: Base-Base interactions energy: -42.760 where: short stacking energy: -42.760 Base-Backbone interact. energy: 3.837 local terms energy: -70.826790 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -111.201937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.201937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.201937 (E_RNA) where: Base-Base interactions energy: -47.868 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.308 local terms energy: -63.025447 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -397.293738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.293738 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -124.323 Base-Backbone interact. energy: 0.447 local terms energy: -122.608301 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -387.234152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.234152 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.581 local terms energy: -129.640745 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -387.999806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999806 (E_RNA) where: Base-Base interactions energy: -262.237 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.647 local terms energy: -125.115331 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -374.304124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.304124 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.010 local terms energy: -120.020329 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -340.472097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.472097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.472097 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.173 local terms energy: -106.649265 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -347.139314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.139314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.139314 (E_RNA) where: Base-Base interactions energy: -239.151 where: short stacking energy: -106.422 Base-Backbone interact. energy: 0.575 local terms energy: -108.562418 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -36.004 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -295.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757734 (E_RNA) where: Base-Base interactions energy: -196.070 where: short stacking energy: -65.186 Base-Backbone interact. energy: -1.353 local terms energy: -98.334845 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -21.282 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -252.939349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939349 (E_RNA) where: Base-Base interactions energy: -158.092 where: short stacking energy: -74.137 Base-Backbone interact. energy: 0.376 local terms energy: -95.223331 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -141.092476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.092476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.092476 (E_RNA) where: Base-Base interactions energy: -65.967 where: short stacking energy: -39.430 Base-Backbone interact. energy: 2.298 local terms energy: -77.423312 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -7.155 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: 388 Temperature: 1.350000 Total energy: -106.900522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.900522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.900522 (E_RNA) where: Base-Base interactions energy: -32.115 where: short stacking energy: -30.632 Base-Backbone interact. energy: 0.203 local terms energy: -74.987672 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -387.347460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.347460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347460 (E_RNA) where: Base-Base interactions energy: -261.925 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.506 local terms energy: -124.916522 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -382.273271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.273271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273271 (E_RNA) where: Base-Base interactions energy: -262.338 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.128 local terms energy: -119.807204 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -384.378176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.378176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.378176 (E_RNA) where: Base-Base interactions energy: -262.602 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.217 local terms energy: -121.559464 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -342.149489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149489 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.359 local terms energy: -114.359447 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.429 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -365.615624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.615624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.615624 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.021 local terms energy: -117.733747 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -332.909496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.909496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.909496 (E_RNA) where: Base-Base interactions energy: -226.270 where: short stacking energy: -95.288 Base-Backbone interact. energy: 0.929 local terms energy: -107.568584 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -26.692 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -297.805706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.805706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.805706 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.059 local terms energy: -94.033693 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -237.765871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.765871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.765871 (E_RNA) where: Base-Base interactions energy: -150.567 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.063 local terms energy: -87.135502 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -132.418763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.418763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.418763 (E_RNA) where: Base-Base interactions energy: -58.048 where: short stacking energy: -36.328 Base-Backbone interact. energy: 0.909 local terms energy: -75.279481 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -16.219 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -106.658962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.658962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.658962 (E_RNA) where: Base-Base interactions energy: -30.355 where: short stacking energy: -27.920 Base-Backbone interact. energy: 0.773 local terms energy: -77.077363 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -390.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.342264 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.002 local terms energy: -123.707652 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -387.137952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.137952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.137952 (E_RNA) where: Base-Base interactions energy: -271.088 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.008 local terms energy: -116.042355 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -339.957316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.957316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.957316 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.302 local terms energy: -111.375417 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -364.040438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.040438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.040438 (E_RNA) where: Base-Base interactions energy: -248.065 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.078 local terms energy: -115.898119 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -357.491459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.491459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.491459 (E_RNA) where: Base-Base interactions energy: -248.149 where: short stacking energy: -109.174 Base-Backbone interact. energy: -0.030 local terms energy: -109.312346 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -358.169316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.169316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.169316 (E_RNA) where: Base-Base interactions energy: -253.667 where: short stacking energy: -113.075 Base-Backbone interact. energy: 0.121 local terms energy: -104.623140 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -310.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.093823 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.335 local terms energy: -91.883982 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -240.628198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.628198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.628198 (E_RNA) where: Base-Base interactions energy: -152.534 where: short stacking energy: -60.048 Base-Backbone interact. energy: -0.829 local terms energy: -87.264509 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -11.772 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -109.998040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.998040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.998040 (E_RNA) where: Base-Base interactions energy: -35.365 where: short stacking energy: -32.024 Base-Backbone interact. energy: 2.435 local terms energy: -77.067484 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -116.142330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.142330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.142330 (E_RNA) where: Base-Base interactions energy: -53.385 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.317 local terms energy: -62.440665 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -399.900278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.900278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900278 (E_RNA) where: Base-Base interactions energy: -274.419 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.003 local terms energy: -125.478883 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.125 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -384.425143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.425143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.425143 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -111.408 Base-Backbone interact. energy: -1.092 local terms energy: -128.889350 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -353.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.247247 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -106.469 Base-Backbone interact. energy: 0.976 local terms energy: -111.897030 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -17.954 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -370.808605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.808605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.808605 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.414 local terms energy: -118.953257 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -354.772336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772336 (E_RNA) where: Base-Base interactions energy: -247.675 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.008 local terms energy: -107.089021 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -34.912 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: 391 Temperature: 1.150000 Total energy: -310.434120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.434120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.434120 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.622 local terms energy: -100.580390 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -315.585920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.585920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.585920 (E_RNA) where: Base-Base interactions energy: -211.810 where: short stacking energy: -91.688 Base-Backbone interact. energy: 0.458 local terms energy: -104.233786 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -202.621207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.621207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.621207 (E_RNA) where: Base-Base interactions energy: -129.251 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.572 local terms energy: -72.798774 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -2.628 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -119.107616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107616 (E_RNA) where: Base-Base interactions energy: -43.258 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.126 local terms energy: -75.723600 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.302 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -100.850416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850416 (E_RNA) where: Base-Base interactions energy: -28.762 where: short stacking energy: -26.903 Base-Backbone interact. energy: 0.057 local terms energy: -72.144925 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -389.159902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.159902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.159902 (E_RNA) where: Base-Base interactions energy: -270.347 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.001 local terms energy: -118.812185 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -386.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.982480 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.022 local terms energy: -120.076013 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -380.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.986305 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.741 local terms energy: -125.638904 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -350.185429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.185429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185429 (E_RNA) where: Base-Base interactions energy: -236.240 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.064 local terms energy: -113.880907 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.907 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -358.066233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.066233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.066233 (E_RNA) where: Base-Base interactions energy: -252.878 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.018 local terms energy: -105.170597 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -320.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.252883 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.018 local terms energy: -100.277082 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -12.220 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -338.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144115 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.019 local terms energy: -105.897139 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.485 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -228.642151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.642151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.642151 (E_RNA) where: Base-Base interactions energy: -147.718 where: short stacking energy: -67.260 Base-Backbone interact. energy: 1.356 local terms energy: -82.279433 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -12.455 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -109.076465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.076465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076465 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -31.698 Base-Backbone interact. energy: 0.977 local terms energy: -78.355305 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -107.817858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.817858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.817858 (E_RNA) where: Base-Base interactions energy: -44.047 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.128 local terms energy: -63.643177 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -391.189967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.189967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.189967 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.288 local terms energy: -123.021837 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -395.899400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.899400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.899400 (E_RNA) where: Base-Base interactions energy: -271.327 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.605 local terms energy: -123.967710 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.699 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -384.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.390026 (E_RNA) where: Base-Base interactions energy: -257.742 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.799 local terms energy: -125.848817 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -353.286183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286183 (E_RNA) where: Base-Base interactions energy: -247.225 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.032 local terms energy: -106.029738 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -330.598917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598917 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -96.668 Base-Backbone interact. energy: 0.071 local terms energy: -105.196396 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -27.350 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -348.384340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.384340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.384340 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.120 local terms energy: -116.340324 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -30.398 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -316.553518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.553518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.553518 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.829 local terms energy: -90.322908 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -23.789 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -205.720493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.720493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.720493 (E_RNA) where: Base-Base interactions energy: -118.833 where: short stacking energy: -63.452 Base-Backbone interact. energy: -0.142 local terms energy: -86.745402 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -129.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.295490 (E_RNA) where: Base-Base interactions energy: -47.503 where: short stacking energy: -45.739 Base-Backbone interact. energy: -1.338 local terms energy: -80.454733 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -104.512140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.512140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.512140 (E_RNA) where: Base-Base interactions energy: -30.080 where: short stacking energy: -24.494 Base-Backbone interact. energy: -0.635 local terms energy: -73.796818 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: 1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -393.877489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.877489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.877489 (E_RNA) where: Base-Base interactions energy: -273.547 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.000 local terms energy: -120.329858 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -381.815230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.815230 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.040 local terms energy: -125.950420 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.834 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -374.866401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.866401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866401 (E_RNA) where: Base-Base interactions energy: -251.251 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.686 local terms energy: -122.929532 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -15.974 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -375.707980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.707980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.707980 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.004 local terms energy: -122.351376 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -361.124884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.124884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.124884 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.018 local terms energy: -108.041763 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -313.261680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.261680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.261680 (E_RNA) where: Base-Base interactions energy: -206.469 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.010 local terms energy: -106.782462 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -305.450532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.450532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.450532 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.371 local terms energy: -106.417453 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.338 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -229.554056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.554056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.554056 (E_RNA) where: Base-Base interactions energy: -142.715 where: short stacking energy: -73.748 Base-Backbone interact. energy: 1.193 local terms energy: -88.031894 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -123.578399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578399 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -30.805 Base-Backbone interact. energy: -0.556 local terms energy: -68.352870 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.953 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: 394 Temperature: 1.350000 Total energy: -110.540113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.540113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.540113 (E_RNA) where: Base-Base interactions energy: -29.059 where: short stacking energy: -23.708 Base-Backbone interact. energy: -0.311 local terms energy: -81.170717 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -394.293945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293945 (E_RNA) where: Base-Base interactions energy: -269.397 where: short stacking energy: -121.248 Base-Backbone interact. energy: 1.217 local terms energy: -126.114232 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -34.038 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: 395 Temperature: 0.950000 Total energy: -392.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490195 (E_RNA) where: Base-Base interactions energy: -259.458 where: short stacking energy: -115.495 Base-Backbone interact. energy: -1.873 local terms energy: -131.159159 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.307 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -368.336369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.336369 (E_RNA) where: Base-Base interactions energy: -242.445 where: short stacking energy: -105.407 Base-Backbone interact. energy: -0.048 local terms energy: -125.843597 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -378.426057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.426057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.426057 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.009 local terms energy: -124.152704 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -360.317503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.317503 (E_RNA) where: Base-Base interactions energy: -248.185 where: short stacking energy: -106.203 Base-Backbone interact. energy: 1.598 local terms energy: -113.729996 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -325.600566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.600566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.600566 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.800 local terms energy: -99.417395 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -324.225234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.225234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225234 (E_RNA) where: Base-Base interactions energy: -228.912 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.855 local terms energy: -94.458216 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -231.195841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.195841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.195841 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.088 local terms energy: -94.563090 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -111.423444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.423444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.423444 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.635 local terms energy: -64.748514 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -105.517208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.517208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517208 (E_RNA) where: Base-Base interactions energy: -28.390 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.115 local terms energy: -77.011900 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -397.189100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.189100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.189100 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -113.968 Base-Backbone interact. energy: 0.002 local terms energy: -130.762675 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -386.151953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.151953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.151953 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.055 local terms energy: -127.531115 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -371.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.684065 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.203 local terms energy: -117.086685 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.918 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -363.497783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497783 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.059 local terms energy: -122.913027 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -366.350359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.350359 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -117.662 Base-Backbone interact. energy: 1.339 local terms energy: -121.003713 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -314.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.306801 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -87.598 Base-Backbone interact. energy: -1.979 local terms energy: -98.084618 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -23.273 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -306.714709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.714709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714709 (E_RNA) where: Base-Base interactions energy: -217.065 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.901 local terms energy: -88.748640 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -11.619 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -219.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.346170 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.181 local terms energy: -74.199656 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -112.762317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762317 (E_RNA) where: Base-Base interactions energy: -49.792 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.529 local terms energy: -62.441449 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -97.281588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.281588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.281588 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -25.035 Base-Backbone interact. energy: -1.075 local terms energy: -53.099515 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -2.470 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -390.793408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.793408 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.006 local terms energy: -129.950738 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -374.979309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.979309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979309 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.514 local terms energy: -128.334809 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.443 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -374.611342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.611342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.611342 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.000 local terms energy: -116.367386 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -374.923652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.923652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.923652 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -111.964 Base-Backbone interact. energy: 0.563 local terms energy: -119.248066 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -373.829989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.829989 (E_RNA) where: Base-Base interactions energy: -245.060 where: short stacking energy: -108.196 Base-Backbone interact. energy: -0.011 local terms energy: -128.758651 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -319.338828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.338828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.338828 (E_RNA) where: Base-Base interactions energy: -214.240 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.013 local terms energy: -105.085817 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -307.291111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.291111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.291111 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.629 local terms energy: -105.415019 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -228.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.423751 (E_RNA) where: Base-Base interactions energy: -147.194 where: short stacking energy: -69.476 Base-Backbone interact. energy: 0.390 local terms energy: -81.619820 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -130.015644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.015644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.015644 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -49.730 Base-Backbone interact. energy: 2.247 local terms energy: -73.327153 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -117.626721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.626721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.626721 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -36.618 Base-Backbone interact. energy: -0.237 local terms energy: -75.405152 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -6.766 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -391.106994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.106994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.106994 (E_RNA) where: Base-Base interactions energy: -258.685 where: short stacking energy: -120.688 Base-Backbone interact. energy: 0.005 local terms energy: -132.427394 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -377.211451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.211451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.211451 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.024 local terms energy: -113.155374 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -381.286650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286650 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.022 local terms energy: -126.510413 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -380.580849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.580849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.580849 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.076 local terms energy: -123.928168 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -363.300780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.300780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.300780 (E_RNA) where: Base-Base interactions energy: -241.686 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.004 local terms energy: -121.611468 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -306.386579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.386579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.386579 (E_RNA) where: Base-Base interactions energy: -215.078 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.264 local terms energy: -91.044194 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -305.806540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.806540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.806540 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.015 local terms energy: -102.800089 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -258.031915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.031915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.031915 (E_RNA) where: Base-Base interactions energy: -158.116 where: short stacking energy: -71.674 Base-Backbone interact. energy: -1.048 local terms energy: -98.868750 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -19.701 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -106.747497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.747497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.747497 (E_RNA) where: Base-Base interactions energy: -37.428 where: short stacking energy: -34.521 Base-Backbone interact. energy: 0.068 local terms energy: -69.388196 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -6.545 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -133.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.984787 (E_RNA) where: Base-Base interactions energy: -73.273 where: short stacking energy: -40.102 Base-Backbone interact. energy: -0.286 local terms energy: -60.426043 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -0.244 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -400.222537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.222537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.222537 (E_RNA) where: Base-Base interactions energy: -272.413 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.591 local terms energy: -127.217639 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.891 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -392.764648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.764648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.764648 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.902 local terms energy: -122.653492 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -376.159205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159205 (E_RNA) where: Base-Base interactions energy: -265.551 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.180 local terms energy: -110.427542 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -364.082651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082651 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.001 local terms energy: -118.415231 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -357.938738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.938738 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -108.674 Base-Backbone interact. energy: -1.526 local terms energy: -115.704203 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -14.952 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -291.978435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.978435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978435 (E_RNA) where: Base-Base interactions energy: -195.987 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.578 local terms energy: -95.412808 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -313.531736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.531736 (E_RNA) where: Base-Base interactions energy: -210.921 where: short stacking energy: -92.366 Base-Backbone interact. energy: -2.228 local terms energy: -100.382320 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.270 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -272.768920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.768920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.768920 (E_RNA) where: Base-Base interactions energy: -191.444 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.406 local terms energy: -80.918975 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -119.108740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.108740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.108740 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -44.526 Base-Backbone interact. energy: -0.203 local terms energy: -72.992174 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -114.369560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.369560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.369560 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -50.350 Base-Backbone interact. energy: 1.497 local terms energy: -65.067830 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -397.308217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.308217 (E_RNA) where: Base-Base interactions energy: -269.351 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.002 local terms energy: -127.955498 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -387.535147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535147 (E_RNA) where: Base-Base interactions energy: -254.100 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.031 local terms energy: -133.404674 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -376.461173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.461173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.461173 (E_RNA) where: Base-Base interactions energy: -260.577 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.623 local terms energy: -115.260805 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -380.979040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.979040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.979040 (E_RNA) where: Base-Base interactions energy: -257.835 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.230 local terms energy: -122.913539 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -351.606511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.606511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.606511 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.251 local terms energy: -108.007696 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -299.544934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.544934 (E_RNA) where: Base-Base interactions energy: -203.186 where: short stacking energy: -86.768 Base-Backbone interact. energy: 0.533 local terms energy: -96.891397 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -280.953659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.953659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.953659 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.523 local terms energy: -99.625571 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -297.719603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.719603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719603 (E_RNA) where: Base-Base interactions energy: -204.207 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.169 local terms energy: -93.343412 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -113.923372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.923372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.923372 (E_RNA) where: Base-Base interactions energy: -34.618 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.234 local terms energy: -79.071832 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -4.349 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -103.719384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719384 (E_RNA) where: Base-Base interactions energy: -34.061 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.191 local terms energy: -69.467473 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -395.998108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.998108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.998108 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.015 local terms energy: -127.135422 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.073 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -389.483478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.483478 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -118.903 Base-Backbone interact. energy: -0.786 local terms energy: -131.875535 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -373.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.283424 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.353 local terms energy: -121.163705 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -373.946524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.946524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.946524 (E_RNA) where: Base-Base interactions energy: -247.556 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.589 local terms energy: -125.800873 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -365.036248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036248 (E_RNA) where: Base-Base interactions energy: -250.887 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.604 local terms energy: -113.545339 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -325.358566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358566 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -83.214 Base-Backbone interact. energy: -1.024 local terms energy: -106.956947 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -253.388387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.388387 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.058 local terms energy: -86.366230 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -296.727300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.727300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727300 (E_RNA) where: Base-Base interactions energy: -204.748 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.117 local terms energy: -91.863259 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -111.769559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.769559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.769559 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.103 local terms energy: -74.837455 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -101.838667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.838667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.838667 (E_RNA) where: Base-Base interactions energy: -36.789 where: short stacking energy: -22.288 Base-Backbone interact. energy: -3.179 local terms energy: -61.870195 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -385.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.290856 (E_RNA) where: Base-Base interactions energy: -257.247 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.173 local terms energy: -127.870816 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.684 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -387.760773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.760773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760773 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -121.205 Base-Backbone interact. energy: -0.831 local terms energy: -123.507842 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -378.447825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.447825 (E_RNA) where: Base-Base interactions energy: -259.721 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.420 local terms energy: -118.306690 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -348.802789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.802789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.802789 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.359 local terms energy: -112.304418 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.666 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: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -342.921383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921383 (E_RNA) where: Base-Base interactions energy: -232.459 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.276 local terms energy: -110.186208 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -28.991 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -325.749532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749532 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.043 local terms energy: -109.436606 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -278.517078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.517078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.517078 (E_RNA) where: Base-Base interactions energy: -173.997 where: short stacking energy: -70.126 Base-Backbone interact. energy: -0.010 local terms energy: -104.510469 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -229.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377477 (E_RNA) where: Base-Base interactions energy: -155.902 where: short stacking energy: -57.472 Base-Backbone interact. energy: -0.403 local terms energy: -73.073122 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -10.935 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -121.801905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.801905 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.128 local terms energy: -66.900991 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -122.887433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.887433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.887433 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.417 local terms energy: -72.753324 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -391.584688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.584688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.584688 (E_RNA) where: Base-Base interactions energy: -268.845 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.078 local terms energy: -122.662174 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -388.726199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.726199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.726199 (E_RNA) where: Base-Base interactions energy: -263.006 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.717 local terms energy: -125.003627 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -39.622 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -380.189995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.189995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.189995 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -116.507 Base-Backbone interact. energy: 0.175 local terms energy: -123.593274 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -340.911498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.911498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.911498 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.046 local terms energy: -113.391941 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -355.847707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.847707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847707 (E_RNA) where: Base-Base interactions energy: -229.638 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.042 local terms energy: -126.168464 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -297.202841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.202841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.202841 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.280 local terms energy: -101.331952 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -322.999871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999871 (E_RNA) where: Base-Base interactions energy: -210.514 where: short stacking energy: -88.642 Base-Backbone interact. energy: -0.311 local terms energy: -112.174957 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -210.520474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.520474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.520474 (E_RNA) where: Base-Base interactions energy: -127.118 where: short stacking energy: -58.983 Base-Backbone interact. energy: -0.134 local terms energy: -83.267931 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -10.858 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -107.562069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.562069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.562069 (E_RNA) where: Base-Base interactions energy: -47.167 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.582 local terms energy: -59.812527 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: 7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -97.105693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.105693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.105693 (E_RNA) where: Base-Base interactions energy: -33.314 where: short stacking energy: -30.421 Base-Backbone interact. energy: 0.107 local terms energy: -63.898721 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -393.220196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.220196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.220196 (E_RNA) where: Base-Base interactions energy: -266.231 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.017 local terms energy: -126.971972 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -375.620240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.620240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.620240 (E_RNA) where: Base-Base interactions energy: -243.764 where: short stacking energy: -109.759 Base-Backbone interact. energy: -1.524 local terms energy: -130.331993 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -21.305 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -381.790991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.790991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.790991 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -119.636 Base-Backbone interact. energy: -0.047 local terms energy: -116.429785 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.993 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -360.182621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.182621 (E_RNA) where: Base-Base interactions energy: -240.241 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.211 local terms energy: -119.730359 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -365.668640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.668640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.668640 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.019 local terms energy: -109.461841 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -12.715 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -306.435107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.435107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.435107 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.042 local terms energy: -91.405685 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -315.640750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.640750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.640750 (E_RNA) where: Base-Base interactions energy: -213.616 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.002 local terms energy: -102.022479 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -213.706017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.706017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.706017 (E_RNA) where: Base-Base interactions energy: -137.257 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.200 local terms energy: -76.249585 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -128.147740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.147740 (E_RNA) where: Base-Base interactions energy: -53.194 where: short stacking energy: -44.650 Base-Backbone interact. energy: 1.952 local terms energy: -76.905722 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -9.359 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -108.796193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796193 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -29.215 Base-Backbone interact. energy: 0.188 local terms energy: -70.031688 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -390.865538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.865538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865538 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.018 local terms energy: -130.580966 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -389.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.214442 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.002 local terms energy: -125.101970 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -387.475598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.475598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.475598 (E_RNA) where: Base-Base interactions energy: -263.827 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.003 local terms energy: -123.645711 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -359.461647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.461647 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -100.767 Base-Backbone interact. energy: -0.025 local terms energy: -113.408686 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -30.774 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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -330.954676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.954676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.954676 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.331 local terms energy: -101.709321 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -329.457654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.457654 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.043 local terms energy: -107.294301 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -295.745251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.745251 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.166 local terms energy: -90.970926 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -25.382 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -217.125945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.125945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.125945 (E_RNA) where: Base-Base interactions energy: -134.361 where: short stacking energy: -56.513 Base-Backbone interact. energy: 1.847 local terms energy: -84.611782 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -129.130474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.130474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.130474 (E_RNA) where: Base-Base interactions energy: -51.873 where: short stacking energy: -50.383 Base-Backbone interact. energy: -0.190 local terms energy: -77.067730 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -11.992 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -97.621668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.621668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.621668 (E_RNA) where: Base-Base interactions energy: -31.601 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.078 local terms energy: -65.942128 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -399.538205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.538205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538205 (E_RNA) where: Base-Base interactions energy: -281.156 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.325 local terms energy: -118.056810 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.469 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -384.607355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607355 (E_RNA) where: Base-Base interactions energy: -256.793 where: short stacking energy: -122.235 Base-Backbone interact. energy: -0.512 local terms energy: -127.302406 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -375.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741182 (E_RNA) where: Base-Base interactions energy: -250.536 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.007 local terms energy: -125.198243 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -364.510873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.510873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.510873 (E_RNA) where: Base-Base interactions energy: -246.850 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.305 local terms energy: -117.356385 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -324.118630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.118630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118630 (E_RNA) where: Base-Base interactions energy: -209.464 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.105 local terms energy: -114.549904 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -311.345568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.345568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.345568 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.110 local terms energy: -96.008722 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -28.207 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -285.751067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.751067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.751067 (E_RNA) where: Base-Base interactions energy: -194.207 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.265 local terms energy: -91.279099 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -14.290 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -214.871829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.871829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.871829 (E_RNA) where: Base-Base interactions energy: -120.427 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.136 local terms energy: -94.309017 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -13.640 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -132.762911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.762911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.762911 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -37.387 Base-Backbone interact. energy: 1.197 local terms energy: -73.085837 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -114.666381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.666381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.666381 (E_RNA) where: Base-Base interactions energy: -39.208 where: short stacking energy: -27.888 Base-Backbone interact. energy: -0.864 local terms energy: -74.595035 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -391.091969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091969 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.003 local terms energy: -126.347287 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -393.756466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.756466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.756466 (E_RNA) where: Base-Base interactions energy: -261.094 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.026 local terms energy: -132.636385 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -374.380967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380967 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.427 local terms energy: -111.422356 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.606 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -372.740020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.740020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740020 (E_RNA) where: Base-Base interactions energy: -255.773 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.008 local terms energy: -116.958136 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -32.627 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -342.406268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.406268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.406268 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -104.335 Base-Backbone interact. energy: -0.006 local terms energy: -118.422007 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -322.988140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.988140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.988140 (E_RNA) where: Base-Base interactions energy: -212.375 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.581 local terms energy: -110.032485 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -308.631703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.631703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.631703 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -81.506 Base-Backbone interact. energy: -0.105 local terms energy: -97.039656 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -120.155136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.155136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.155136 (E_RNA) where: Base-Base interactions energy: -37.618 where: short stacking energy: -38.018 Base-Backbone interact. energy: -0.197 local terms energy: -82.340245 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -6.924 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: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -211.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607144 (E_RNA) where: Base-Base interactions energy: -120.568 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.173 local terms energy: -90.865798 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -15.674 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -109.493595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.493595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.493595 (E_RNA) where: Base-Base interactions energy: -29.238 where: short stacking energy: -26.564 Base-Backbone interact. energy: -0.797 local terms energy: -79.458504 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -392.894441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894441 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.062 local terms energy: -131.143755 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -384.916679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.916679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916679 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.413 local terms energy: -131.090709 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -371.641102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.641102 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.169 local terms energy: -121.102442 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -384.112354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.112354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.112354 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.079 local terms energy: -127.392902 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -356.680247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.680247 (E_RNA) where: Base-Base interactions energy: -244.973 where: short stacking energy: -108.482 Base-Backbone interact. energy: 0.350 local terms energy: -112.057241 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -319.591694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.591694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.591694 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.419 local terms energy: -97.438839 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -290.292597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.292597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.292597 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.123 local terms energy: -100.733115 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -21.129 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -131.861701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.861701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.861701 (E_RNA) where: Base-Base interactions energy: -52.188 where: short stacking energy: -49.218 Base-Backbone interact. energy: 0.690 local terms energy: -80.363449 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -205.690728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.690728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.690728 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -51.947 Base-Backbone interact. energy: 0.179 local terms energy: -86.636512 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -113.694753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.694753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.694753 (E_RNA) where: Base-Base interactions energy: -40.303 where: short stacking energy: -38.012 Base-Backbone interact. energy: 0.569 local terms energy: -73.960416 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -9.437 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -389.063894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.063894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.063894 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.103 local terms energy: -122.120121 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -34.029 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -389.535988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.535988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535988 (E_RNA) where: Base-Base interactions energy: -257.282 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.032 local terms energy: -132.221894 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.477 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -372.989132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.989132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.989132 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.331 local terms energy: -119.946516 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -368.516051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.516051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.516051 (E_RNA) where: Base-Base interactions energy: -238.211 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.016 local terms energy: -130.289370 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -362.502068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502068 (E_RNA) where: Base-Base interactions energy: -252.182 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.169 local terms energy: -110.151160 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -16.625 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: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -326.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.103344 (E_RNA) where: Base-Base interactions energy: -222.832 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.227 local terms energy: -103.044606 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -311.173424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.173424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.173424 (E_RNA) where: Base-Base interactions energy: -212.991 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.198 local terms energy: -97.984558 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -208.138851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.138851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.138851 (E_RNA) where: Base-Base interactions energy: -118.542 where: short stacking energy: -58.504 Base-Backbone interact. energy: -0.067 local terms energy: -89.529454 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -10.539 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: 409 Temperature: 1.300000 Total energy: -121.181006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.181006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.181006 (E_RNA) where: Base-Base interactions energy: -62.503 where: short stacking energy: -47.432 Base-Backbone interact. energy: 2.112 local terms energy: -60.789341 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -95.026539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.026539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.026539 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.351 local terms energy: -56.401449 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -395.772186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772186 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.000 local terms energy: -125.175081 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -386.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.945751 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -116.622 Base-Backbone interact. energy: -0.097 local terms energy: -127.763998 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -375.577698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577698 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.231 local terms energy: -116.210111 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -375.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.631976 (E_RNA) where: Base-Base interactions energy: -250.219 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.001 local terms energy: -125.412382 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.525 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: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -383.269519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.269519 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.870 local terms energy: -116.717145 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -326.675982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.675982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.675982 (E_RNA) where: Base-Base interactions energy: -211.254 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.425 local terms energy: -114.996442 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -291.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.625337 (E_RNA) where: Base-Base interactions energy: -202.463 where: short stacking energy: -89.993 Base-Backbone interact. energy: 0.116 local terms energy: -89.278612 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -9.497 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -245.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.707406 (E_RNA) where: Base-Base interactions energy: -159.512 where: short stacking energy: -64.499 Base-Backbone interact. energy: -2.199 local terms energy: -83.996322 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -138.694476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.694476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.694476 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.081 local terms energy: -78.538747 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -122.916274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.916274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.916274 (E_RNA) where: Base-Base interactions energy: -48.329 where: short stacking energy: -40.030 Base-Backbone interact. energy: -0.135 local terms energy: -74.452196 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -389.772778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772778 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -117.207 Base-Backbone interact. energy: 0.523 local terms energy: -121.578351 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.360 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -380.202941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202941 (E_RNA) where: Base-Base interactions energy: -259.026 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.005 local terms energy: -121.171774 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.951 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -370.043286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.043286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043286 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.002 local terms energy: -116.866713 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -376.937393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.937393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.937393 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -121.178 Base-Backbone interact. energy: 0.991 local terms energy: -113.029819 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -355.699436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.699436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.699436 (E_RNA) where: Base-Base interactions energy: -247.810 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.068 local terms energy: -107.820981 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -312.432384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.432384 (E_RNA) where: Base-Base interactions energy: -221.168 where: short stacking energy: -88.806 Base-Backbone interact. energy: -1.409 local terms energy: -89.855055 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -290.679353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.679353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.679353 (E_RNA) where: Base-Base interactions energy: -194.500 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.420 local terms energy: -95.759191 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -219.554448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.554448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.554448 (E_RNA) where: Base-Base interactions energy: -125.996 where: short stacking energy: -63.921 Base-Backbone interact. energy: -0.228 local terms energy: -93.330980 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -113.222341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.222341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.222341 (E_RNA) where: Base-Base interactions energy: -41.702 where: short stacking energy: -33.327 Base-Backbone interact. energy: -1.965 local terms energy: -69.555373 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -112.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.576655 (E_RNA) where: Base-Base interactions energy: -45.579 where: short stacking energy: -34.395 Base-Backbone interact. energy: -0.203 local terms energy: -66.794957 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -386.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.202003 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.014 local terms energy: -117.858145 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -379.897096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.897096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.897096 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.251 local terms energy: -123.621376 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.889 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -374.692303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.692303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.692303 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.027 local terms energy: -120.940708 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.766 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -362.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.445720 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.001 local terms energy: -120.010850 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -373.282679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.282679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.282679 (E_RNA) where: Base-Base interactions energy: -262.303 where: short stacking energy: -114.588 Base-Backbone interact. energy: -1.095 local terms energy: -109.885115 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -310.123204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.123204 (E_RNA) where: Base-Base interactions energy: -212.704 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.285 local terms energy: -97.134727 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -19.172 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -312.450074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.450074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.450074 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.225 local terms energy: -104.539128 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -232.026892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026892 (E_RNA) where: Base-Base interactions energy: -156.114 where: short stacking energy: -71.672 Base-Backbone interact. energy: 0.154 local terms energy: -76.066276 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -5.515 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -134.795700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.795700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.795700 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -24.544 Base-Backbone interact. energy: -0.482 local terms energy: -69.371451 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -109.665630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.665630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.665630 (E_RNA) where: Base-Base interactions energy: -38.407 where: short stacking energy: -36.009 Base-Backbone interact. energy: -0.449 local terms energy: -70.809857 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -386.204682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.204682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.204682 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.086 local terms energy: -120.872646 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -30.905 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -374.466564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.466564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.466564 (E_RNA) where: Base-Base interactions energy: -248.783 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.011 local terms energy: -125.672395 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -21.713 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -386.166458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.166458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.166458 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.632 local terms energy: -128.630986 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.236 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -386.087156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.087156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.087156 (E_RNA) where: Base-Base interactions energy: -265.776 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.480 local terms energy: -119.831104 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -363.804049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804049 (E_RNA) where: Base-Base interactions energy: -249.737 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.022 local terms energy: -114.044713 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -316.953382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.953382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.953382 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -87.862 Base-Backbone interact. energy: -1.501 local terms energy: -111.172773 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -312.003479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.003479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.003479 (E_RNA) where: Base-Base interactions energy: -218.770 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.288 local terms energy: -92.945688 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -26.607 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -205.080095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.080095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.080095 (E_RNA) where: Base-Base interactions energy: -125.199 where: short stacking energy: -50.767 Base-Backbone interact. energy: -0.071 local terms energy: -79.809718 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -158.193189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.193189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.193189 (E_RNA) where: Base-Base interactions energy: -90.669 where: short stacking energy: -40.738 Base-Backbone interact. energy: 0.599 local terms energy: -68.123434 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -2.091 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -99.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.776326 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.340 local terms energy: -64.380775 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -394.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.045157 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.014 local terms energy: -128.571893 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -387.327338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.327338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.327338 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -118.508 Base-Backbone interact. energy: -1.377 local terms energy: -116.009179 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -368.378675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.378675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.378675 (E_RNA) where: Base-Base interactions energy: -250.387 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.070 local terms energy: -117.921926 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -378.192089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.192089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.192089 (E_RNA) where: Base-Base interactions energy: -259.639 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.591 local terms energy: -117.962362 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -358.654358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.654358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.654358 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.003 local terms energy: -109.913299 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -10.103 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -309.854039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.854039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.854039 (E_RNA) where: Base-Base interactions energy: -200.088 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.129 local terms energy: -109.637216 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -24.888 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -315.900231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.900231 (E_RNA) where: Base-Base interactions energy: -210.671 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.273 local terms energy: -104.956765 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -229.802119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.802119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.802119 (E_RNA) where: Base-Base interactions energy: -142.079 where: short stacking energy: -61.951 Base-Backbone interact. energy: -0.330 local terms energy: -87.393142 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -113.381218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.381218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.381218 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -36.996 Base-Backbone interact. energy: 0.199 local terms energy: -73.972617 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -11.094 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -107.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.460119 (E_RNA) where: Base-Base interactions energy: -36.437 where: short stacking energy: -35.400 Base-Backbone interact. energy: 2.213 local terms energy: -73.236279 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -386.049857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049857 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -118.477 Base-Backbone interact. energy: 0.191 local terms energy: -126.497538 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -381.263871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.263871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.263871 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.056 local terms energy: -128.908744 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -377.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.058458 (E_RNA) where: Base-Base interactions energy: -245.766 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.069 local terms energy: -131.222841 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.336 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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -368.064340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.064340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.064340 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.335 local terms energy: -117.560935 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -360.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305896 (E_RNA) where: Base-Base interactions energy: -244.911 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.710 local terms energy: -114.684385 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.943 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -307.016764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.016764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.016764 (E_RNA) where: Base-Base interactions energy: -220.756 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.257 local terms energy: -86.003103 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -22.606 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -303.676186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.676186 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.336 local terms energy: -102.536296 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -273.346007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.346007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.346007 (E_RNA) where: Base-Base interactions energy: -183.736 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.245 local terms energy: -89.364385 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -120.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.120141 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.169 local terms energy: -71.373904 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -114.267727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.267727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.267727 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -35.813 Base-Backbone interact. energy: -0.497 local terms energy: -72.314283 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -16.586 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -401.388184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.388184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.388184 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.777 local terms energy: -132.922883 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -391.555707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.555707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.555707 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -123.850 Base-Backbone interact. energy: -0.077 local terms energy: -128.095200 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -21.904 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: 416 Temperature: 1.000000 Total energy: -380.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.086486 (E_RNA) where: Base-Base interactions energy: -259.978 where: short stacking energy: -122.163 Base-Backbone interact. energy: -0.581 local terms energy: -119.526701 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -385.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.267270 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.007 local terms energy: -118.946637 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -31.827 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: 416 Temperature: 1.100000 Total energy: -353.264775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.264775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264775 (E_RNA) where: Base-Base interactions energy: -245.636 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.260 local terms energy: -107.369451 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -301.647238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.647238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.647238 (E_RNA) where: Base-Base interactions energy: -200.951 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.299 local terms energy: -100.396636 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -287.065719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.065719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.065719 (E_RNA) where: Base-Base interactions energy: -186.183 where: short stacking energy: -78.589 Base-Backbone interact. energy: -0.941 local terms energy: -99.941731 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -23.246 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -267.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.561845 (E_RNA) where: Base-Base interactions energy: -168.110 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.161 local terms energy: -99.291308 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -19.872 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -120.610522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.610522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.610522 (E_RNA) where: Base-Base interactions energy: -49.142 where: short stacking energy: -43.955 Base-Backbone interact. energy: -0.537 local terms energy: -70.931799 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -111.483902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.483902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.483902 (E_RNA) where: Base-Base interactions energy: -38.056 where: short stacking energy: -28.379 Base-Backbone interact. energy: -1.266 local terms energy: -72.162260 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -391.089109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.089109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.089109 (E_RNA) where: Base-Base interactions energy: -264.114 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.309 local terms energy: -126.666209 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.355 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: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -378.734799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.734799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.734799 (E_RNA) where: Base-Base interactions energy: -254.772 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.007 local terms energy: -123.955833 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -377.183573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183573 (E_RNA) where: Base-Base interactions energy: -256.333 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.010 local terms energy: -120.840721 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -370.380433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380433 (E_RNA) where: Base-Base interactions energy: -251.235 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.093 local terms energy: -119.053111 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -364.768318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.768318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.768318 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.418 local terms energy: -117.191552 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.619 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -335.683507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.683507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.683507 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.253 local terms energy: -105.351210 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -17.238 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -254.856634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.856634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.856634 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.242 local terms energy: -93.408537 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -274.130779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.130779 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -72.811 Base-Backbone interact. energy: -0.120 local terms energy: -92.672034 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -112.604889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.604889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.604889 (E_RNA) where: Base-Base interactions energy: -35.155 where: short stacking energy: -35.155 Base-Backbone interact. energy: -0.438 local terms energy: -77.011295 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -114.554265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.554265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.554265 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.215 local terms energy: -69.881522 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.940 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -392.358417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.358417 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -116.538 Base-Backbone interact. energy: -1.017 local terms energy: -122.563342 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -387.128421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.128421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.128421 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -117.046 Base-Backbone interact. energy: -2.039 local terms energy: -124.635892 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.808 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -388.935349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.935349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.935349 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.327 local terms energy: -123.458411 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -34.357 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -370.638350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.638350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638350 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.009 local terms energy: -121.978162 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -370.198889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.198889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.198889 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.279 local terms energy: -114.006571 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -317.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.084699 (E_RNA) where: Base-Base interactions energy: -224.975 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.201 local terms energy: -91.908181 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -270.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.099590 (E_RNA) where: Base-Base interactions energy: -168.219 where: short stacking energy: -82.281 Base-Backbone interact. energy: 0.610 local terms energy: -102.490530 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -266.723090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.723090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.723090 (E_RNA) where: Base-Base interactions energy: -177.311 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.130 local terms energy: -89.282229 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.457094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.457094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.457094 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -40.219 Base-Backbone interact. energy: 0.198 local terms energy: -69.876695 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -4.822 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -124.441344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.441344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.441344 (E_RNA) where: Base-Base interactions energy: -50.309 where: short stacking energy: -45.055 Base-Backbone interact. energy: 1.260 local terms energy: -75.392276 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -386.097557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.097557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.097557 (E_RNA) where: Base-Base interactions energy: -256.614 where: short stacking energy: -118.802 Base-Backbone interact. energy: -0.719 local terms energy: -128.764566 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -392.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.739475 (E_RNA) where: Base-Base interactions energy: -263.771 where: short stacking energy: -123.551 Base-Backbone interact. energy: -2.175 local terms energy: -126.793163 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -381.959340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.959340 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.266 local terms energy: -126.650871 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -366.606821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.606821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.606821 (E_RNA) where: Base-Base interactions energy: -251.396 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.694 local terms energy: -114.517026 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -34.922 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -352.990726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.990726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.990726 (E_RNA) where: Base-Base interactions energy: -240.509 where: short stacking energy: -112.484 Base-Backbone interact. energy: -1.293 local terms energy: -111.188242 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -270.795889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.795889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.795889 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.002 local terms energy: -83.633893 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -326.514002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.514002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514002 (E_RNA) where: Base-Base interactions energy: -220.393 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.206 local terms energy: -105.915298 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -143.512538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.512538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.512538 (E_RNA) where: Base-Base interactions energy: -65.275 where: short stacking energy: -60.109 Base-Backbone interact. energy: -0.513 local terms energy: -77.724272 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -214.962759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962759 (E_RNA) where: Base-Base interactions energy: -134.764 where: short stacking energy: -62.901 Base-Backbone interact. energy: 2.931 local terms energy: -83.129576 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -114.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.865627 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -37.910 Base-Backbone interact. energy: 0.835 local terms energy: -72.414344 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -396.149409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.149409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.149409 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.618 local terms energy: -130.709870 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -385.218701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.218701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.218701 (E_RNA) where: Base-Base interactions energy: -257.605 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.664 local terms energy: -126.949634 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -386.371548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.371548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.371548 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.258 local terms energy: -122.015511 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -31.640 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -379.596123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.596123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596123 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.006 local terms energy: -128.760637 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -40.334 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -372.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804616 (E_RNA) where: Base-Base interactions energy: -253.133 where: short stacking energy: -116.625 Base-Backbone interact. energy: -1.747 local terms energy: -117.924481 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -260.725001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.725001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.725001 (E_RNA) where: Base-Base interactions energy: -171.769 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.636 local terms energy: -88.320121 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -268.102212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.102212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.102212 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.503 local terms energy: -93.802583 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -116.851215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851215 (E_RNA) where: Base-Base interactions energy: -51.432 where: short stacking energy: -43.022 Base-Backbone interact. energy: -0.239 local terms energy: -65.179523 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -223.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.616216 (E_RNA) where: Base-Base interactions energy: -139.340 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.164 local terms energy: -84.111773 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -103.301810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.301810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.301810 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.232 local terms energy: -63.994767 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -396.444531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.444531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.444531 (E_RNA) where: Base-Base interactions energy: -261.961 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.002 local terms energy: -134.482097 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -383.659548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.659548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.659548 (E_RNA) where: Base-Base interactions energy: -260.575 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.735 local terms energy: -122.349200 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -369.372688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.372688 (E_RNA) where: Base-Base interactions energy: -250.093 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.316 local terms energy: -118.963529 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -361.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.763504 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.732 local terms energy: -114.924057 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -373.733186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.733186 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -115.853 Base-Backbone interact. energy: -1.958 local terms energy: -115.086225 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -277.246374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.246374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.246374 (E_RNA) where: Base-Base interactions energy: -180.932 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.230 local terms energy: -96.084522 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -253.901474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.901474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.901474 (E_RNA) where: Base-Base interactions energy: -163.577 where: short stacking energy: -79.682 Base-Backbone interact. energy: 0.230 local terms energy: -90.555120 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -227.346996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.346996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.346996 (E_RNA) where: Base-Base interactions energy: -141.751 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.036 local terms energy: -85.559651 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -112.276882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.276882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.276882 (E_RNA) where: Base-Base interactions energy: -43.932 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.249 local terms energy: -68.096067 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -105.851802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.851802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.851802 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -38.287 Base-Backbone interact. energy: -0.573 local terms energy: -66.965883 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -389.203638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.203638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.203638 (E_RNA) where: Base-Base interactions energy: -261.385 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.791 local terms energy: -127.027497 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -386.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.488169 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.008 local terms energy: -124.482326 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -364.436199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.436199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.436199 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.622 local terms energy: -117.862934 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -371.168612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.168612 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.111 local terms energy: -124.656307 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -366.410832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.410832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410832 (E_RNA) where: Base-Base interactions energy: -249.979 where: short stacking energy: -111.398 Base-Backbone interact. energy: 0.737 local terms energy: -117.168384 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -20.059 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: 422 Temperature: 1.150000 Total energy: -312.797520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.797520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797520 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -91.007 Base-Backbone interact. energy: -0.845 local terms energy: -110.712300 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -27.578 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: 422 Temperature: 1.200000 Total energy: -235.237201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.237201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.237201 (E_RNA) where: Base-Base interactions energy: -162.503 where: short stacking energy: -62.535 Base-Backbone interact. energy: -1.099 local terms energy: -71.635530 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -11.788 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -219.914800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.914800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.914800 (E_RNA) where: Base-Base interactions energy: -122.916 where: short stacking energy: -61.390 Base-Backbone interact. energy: -0.541 local terms energy: -96.457410 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -118.825089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.825089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.825089 (E_RNA) where: Base-Base interactions energy: -51.393 where: short stacking energy: -40.237 Base-Backbone interact. energy: 0.161 local terms energy: -67.593585 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -9.872 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -113.799582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.799582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.799582 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -38.147 Base-Backbone interact. energy: -0.141 local terms energy: -64.961332 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -397.187747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.187747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.187747 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.046 local terms energy: -127.838253 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -382.698357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.698357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698357 (E_RNA) where: Base-Base interactions energy: -260.888 where: short stacking energy: -115.693 Base-Backbone interact. energy: 0.544 local terms energy: -122.354389 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -364.119203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.119203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.119203 (E_RNA) where: Base-Base interactions energy: -250.946 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.070 local terms energy: -113.103988 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -366.928651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928651 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.238 local terms energy: -112.067732 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -32.836 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -367.600205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.600205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.600205 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.641 local terms energy: -111.643915 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -299.697563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.697563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.697563 (E_RNA) where: Base-Base interactions energy: -200.276 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.172 local terms energy: -99.250124 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -231.998225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.998225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.998225 (E_RNA) where: Base-Base interactions energy: -140.484 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.064 local terms energy: -91.450116 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -211.225188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.225188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.225188 (E_RNA) where: Base-Base interactions energy: -132.429 where: short stacking energy: -61.597 Base-Backbone interact. energy: -1.193 local terms energy: -77.603455 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -136.563735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.563735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.563735 (E_RNA) where: Base-Base interactions energy: -68.759 where: short stacking energy: -34.310 Base-Backbone interact. energy: -0.708 local terms energy: -67.096591 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -108.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.142734 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -28.384 Base-Backbone interact. energy: -0.320 local terms energy: -72.574635 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -396.818683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.818683 (E_RNA) where: Base-Base interactions energy: -268.410 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.048 local terms energy: -128.360439 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -381.278488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278488 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.109 local terms energy: -116.203999 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -37.939 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: 424 Temperature: 1.000000 Total energy: -360.581472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.581472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.581472 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.014 local terms energy: -113.141570 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.967 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -378.230872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.230872 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.318 local terms energy: -124.743828 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.367 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -368.821902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.821902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.821902 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.048 local terms energy: -121.355117 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -283.899927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.899927 (E_RNA) where: Base-Base interactions energy: -195.421 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.209 local terms energy: -88.269903 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -251.833012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.833012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.833012 (E_RNA) where: Base-Base interactions energy: -164.671 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.845 local terms energy: -86.316849 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -16.782 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -198.815257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.815257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.815257 (E_RNA) where: Base-Base interactions energy: -124.574 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.194 local terms energy: -74.047581 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -119.420130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.420130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.420130 (E_RNA) where: Base-Base interactions energy: -57.979 where: short stacking energy: -29.778 Base-Backbone interact. energy: -1.048 local terms energy: -60.392379 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: 2.018 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: 424 Temperature: 1.350000 Total energy: -115.865196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.865196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.865196 (E_RNA) where: Base-Base interactions energy: -50.916 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.282 local terms energy: -64.667559 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -401.263196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.263196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.263196 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.017 local terms energy: -129.404086 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -378.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985745 (E_RNA) where: Base-Base interactions energy: -251.364 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.006 local terms energy: -127.615979 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -379.798810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.798810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.798810 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.552 local terms energy: -119.932881 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -357.697349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.697349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.697349 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -108.223 Base-Backbone interact. energy: 1.045 local terms energy: -115.788514 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -355.110909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.110909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.110909 (E_RNA) where: Base-Base interactions energy: -240.575 where: short stacking energy: -107.711 Base-Backbone interact. energy: -1.271 local terms energy: -113.265191 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -32.740 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -300.862693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.862693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.862693 (E_RNA) where: Base-Base interactions energy: -206.053 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.569 local terms energy: -94.240628 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -252.939605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939605 (E_RNA) where: Base-Base interactions energy: -167.135 where: short stacking energy: -64.567 Base-Backbone interact. energy: -0.719 local terms energy: -85.085975 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -217.693570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.693570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.693570 (E_RNA) where: Base-Base interactions energy: -121.126 where: short stacking energy: -63.834 Base-Backbone interact. energy: 0.232 local terms energy: -96.799467 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -145.225363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.225363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.225363 (E_RNA) where: Base-Base interactions energy: -76.358 where: short stacking energy: -41.527 Base-Backbone interact. energy: 0.335 local terms energy: -69.202301 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -120.036791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.036791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.036791 (E_RNA) where: Base-Base interactions energy: -43.137 where: short stacking energy: -28.215 Base-Backbone interact. energy: -0.693 local terms energy: -76.206760 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -392.182380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.182380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.182380 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.001 local terms energy: -126.506837 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -378.337020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.337020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.337020 (E_RNA) where: Base-Base interactions energy: -265.325 where: short stacking energy: -120.476 Base-Backbone interact. energy: -0.009 local terms energy: -113.003374 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -377.507425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.507425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.507425 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.002 local terms energy: -119.369423 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -385.729373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.729373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.729373 (E_RNA) where: Base-Base interactions energy: -250.941 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.044 local terms energy: -134.744303 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.998 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -355.656208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656208 (E_RNA) where: Base-Base interactions energy: -241.686 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.046 local terms energy: -113.924035 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -298.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.481739 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.881 local terms energy: -103.422345 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -213.083677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.083677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.083677 (E_RNA) where: Base-Base interactions energy: -128.655 where: short stacking energy: -56.814 Base-Backbone interact. energy: -1.711 local terms energy: -82.718054 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -211.942856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.942856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.942856 (E_RNA) where: Base-Base interactions energy: -130.380 where: short stacking energy: -64.231 Base-Backbone interact. energy: 1.181 local terms energy: -82.743599 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -11.645 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -120.091771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.091771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.091771 (E_RNA) where: Base-Base interactions energy: -47.663 where: short stacking energy: -47.663 Base-Backbone interact. energy: -0.095 local terms energy: -72.333434 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -157.361843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.361843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.361843 (E_RNA) where: Base-Base interactions energy: -90.739 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.385 local terms energy: -66.237405 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -396.458871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.458871 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.049 local terms energy: -127.834498 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.000 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -391.395445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395445 (E_RNA) where: Base-Base interactions energy: -264.939 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.175 local terms energy: -126.280976 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.206 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -377.310532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.310532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.310532 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.919 local terms energy: -119.179537 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -366.053837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.053837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.053837 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -115.388 Base-Backbone interact. energy: -0.888 local terms energy: -116.986666 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -362.904427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.904427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.904427 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.100 local terms energy: -117.045018 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -12.044 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -295.297008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.297008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.297008 (E_RNA) where: Base-Base interactions energy: -202.922 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.131 local terms energy: -92.244098 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -222.987914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.987914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.987914 (E_RNA) where: Base-Base interactions energy: -129.475 where: short stacking energy: -60.543 Base-Backbone interact. energy: 0.623 local terms energy: -94.136561 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -13.455 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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -231.793635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.793635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.793635 (E_RNA) where: Base-Base interactions energy: -132.612 where: short stacking energy: -54.010 Base-Backbone interact. energy: 0.186 local terms energy: -99.368235 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -121.067454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.067454 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -26.432 Base-Backbone interact. energy: -0.059 local terms energy: -75.329680 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: 1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -108.599328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599328 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -29.406 Base-Backbone interact. energy: 0.345 local terms energy: -64.892879 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -397.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.556386 (E_RNA) where: Base-Base interactions energy: -271.413 where: short stacking energy: -120.291 Base-Backbone interact. energy: 0.514 local terms energy: -126.658066 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -388.207596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.207596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207596 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -121.735 Base-Backbone interact. energy: -2.007 local terms energy: -127.285636 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.618 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -379.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.109735 (E_RNA) where: Base-Base interactions energy: -261.529 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.014 local terms energy: -117.566675 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -370.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.177147 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.001 local terms energy: -121.062489 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -365.081572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.081572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.081572 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.016 local terms energy: -110.386339 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -315.865698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.865698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.865698 (E_RNA) where: Base-Base interactions energy: -216.508 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.099 local terms energy: -99.258372 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -241.646023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.646023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.646023 (E_RNA) where: Base-Base interactions energy: -157.906 where: short stacking energy: -76.296 Base-Backbone interact. energy: 0.037 local terms energy: -83.777430 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -236.997502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.997502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.997502 (E_RNA) where: Base-Base interactions energy: -153.557 where: short stacking energy: -63.163 Base-Backbone interact. energy: -1.350 local terms energy: -82.089913 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -10.845 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: 428 Temperature: 1.300000 Total energy: -126.456322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.456322 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -45.706 Base-Backbone interact. energy: -1.282 local terms energy: -70.581317 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -1.886 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -111.752379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.752379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.752379 (E_RNA) where: Base-Base interactions energy: -48.856 where: short stacking energy: -37.244 Base-Backbone interact. energy: 0.280 local terms energy: -63.176952 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -392.873047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873047 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.274 local terms energy: -131.446070 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -384.688005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.688005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.688005 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.004 local terms energy: -123.162739 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -35.406 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -375.353185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.353185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353185 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.100 local terms energy: -124.408057 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -355.152814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.152814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.152814 (E_RNA) where: Base-Base interactions energy: -245.051 where: short stacking energy: -108.915 Base-Backbone interact. energy: 0.971 local terms energy: -111.072550 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -363.389284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.389284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.389284 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.454 local terms energy: -123.665184 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -309.297155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.297155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.297155 (E_RNA) where: Base-Base interactions energy: -208.035 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.278 local terms energy: -100.984167 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -240.877403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.877403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.877403 (E_RNA) where: Base-Base interactions energy: -151.853 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.305 local terms energy: -88.719210 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -225.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.139222 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -58.484 Base-Backbone interact. energy: 0.562 local terms energy: -86.821589 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -106.556868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.556868 (E_RNA) where: Base-Base interactions energy: -49.352 where: short stacking energy: -24.186 Base-Backbone interact. energy: -0.729 local terms energy: -56.475203 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -3.889 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -105.315692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.315692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315692 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -36.146 Base-Backbone interact. energy: 0.024 local terms energy: -60.502671 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -398.763895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.763895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.763895 (E_RNA) where: Base-Base interactions energy: -272.063 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.000 local terms energy: -126.700213 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -383.526078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.526078 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.008 local terms energy: -127.585434 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -383.152439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.152439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152439 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.878 local terms energy: -126.084235 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -18.392 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: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -368.536710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.536710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.536710 (E_RNA) where: Base-Base interactions energy: -245.818 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.080 local terms energy: -122.638308 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -355.830684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.830684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.830684 (E_RNA) where: Base-Base interactions energy: -233.905 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.020 local terms energy: -121.905588 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -299.049760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.049760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.049760 (E_RNA) where: Base-Base interactions energy: -185.148 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.336 local terms energy: -113.566157 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -271.441021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.441021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.441021 (E_RNA) where: Base-Base interactions energy: -185.450 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.255 local terms energy: -85.736286 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -186.415310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.415310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.415310 (E_RNA) where: Base-Base interactions energy: -105.999 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.186 local terms energy: -80.230985 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -141.485215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.485215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.485215 (E_RNA) where: Base-Base interactions energy: -67.957 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.942 local terms energy: -72.586810 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -109.388922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.388922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.388922 (E_RNA) where: Base-Base interactions energy: -44.734 where: short stacking energy: -27.462 Base-Backbone interact. energy: 2.659 local terms energy: -67.313957 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: 4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -389.857648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.857648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.857648 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.615 local terms energy: -121.310556 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -389.136632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.136632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.136632 (E_RNA) where: Base-Base interactions energy: -267.141 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.310 local terms energy: -121.685386 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -377.957154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.957154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.957154 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.007 local terms energy: -120.586591 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -33.873 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -363.208830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.208830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.208830 (E_RNA) where: Base-Base interactions energy: -251.995 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.022 local terms energy: -111.191414 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -359.736793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.736793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.736793 (E_RNA) where: Base-Base interactions energy: -243.219 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.256 local terms energy: -116.261299 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -272.855618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.855618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.855618 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -77.355 Base-Backbone interact. energy: -1.580 local terms energy: -103.620049 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -268.179151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.179151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.179151 (E_RNA) where: Base-Base interactions energy: -170.813 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.580 local terms energy: -96.786168 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -177.218172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.218172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.218172 (E_RNA) where: Base-Base interactions energy: -110.996 where: short stacking energy: -53.447 Base-Backbone interact. energy: -0.466 local terms energy: -65.755337 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -129.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.716038 (E_RNA) where: Base-Base interactions energy: -43.738 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.108 local terms energy: -85.869561 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -116.569430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.569430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.569430 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.219 local terms energy: -62.052877 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -8.609 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.481575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.481575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.481575 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.233 local terms energy: -120.977556 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.748 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -392.025235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025235 (E_RNA) where: Base-Base interactions energy: -264.953 where: short stacking energy: -121.438 Base-Backbone interact. energy: 0.016 local terms energy: -127.088564 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -371.690761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.690761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.690761 (E_RNA) where: Base-Base interactions energy: -256.192 where: short stacking energy: -111.447 Base-Backbone interact. energy: 0.115 local terms energy: -115.613632 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -375.602633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.602633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602633 (E_RNA) where: Base-Base interactions energy: -259.062 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.009 local terms energy: -116.531930 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -365.835415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.835415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.835415 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.012 local terms energy: -110.347618 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -300.421238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.421238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.421238 (E_RNA) where: Base-Base interactions energy: -197.393 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.282 local terms energy: -102.746680 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -219.780584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.780584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.780584 (E_RNA) where: Base-Base interactions energy: -139.827 where: short stacking energy: -60.429 Base-Backbone interact. energy: 1.493 local terms energy: -81.446556 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -240.863855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.863855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.863855 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -67.527 Base-Backbone interact. energy: -1.104 local terms energy: -93.703121 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -122.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.894750 (E_RNA) where: Base-Base interactions energy: -50.743 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.354 local terms energy: -71.797995 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -4.556 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -110.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536700 (E_RNA) where: Base-Base interactions energy: -43.367 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.188 local terms energy: -66.981918 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -392.649724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.649724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.649724 (E_RNA) where: Base-Base interactions energy: -269.720 where: short stacking energy: -118.088 Base-Backbone interact. energy: -0.118 local terms energy: -122.811511 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -394.263059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.263059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.263059 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.694 local terms energy: -125.959738 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -378.850939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.850939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.850939 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.365 local terms energy: -125.666043 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -30.422 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -362.191959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.191959 (E_RNA) where: Base-Base interactions energy: -247.854 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.054 local terms energy: -114.284768 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -350.043118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.043118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.043118 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.012 local terms energy: -120.901268 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -308.772101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.772101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.772101 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.317 local terms energy: -104.731147 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -25.396 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -218.053153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.053153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.053153 (E_RNA) where: Base-Base interactions energy: -135.061 where: short stacking energy: -62.904 Base-Backbone interact. energy: 1.993 local terms energy: -84.985351 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -12.047 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -256.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.747134 (E_RNA) where: Base-Base interactions energy: -174.984 where: short stacking energy: -70.630 Base-Backbone interact. energy: 2.157 local terms energy: -83.920149 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -117.903689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.903689 (E_RNA) where: Base-Base interactions energy: -55.165 where: short stacking energy: -47.225 Base-Backbone interact. energy: 0.501 local terms energy: -63.239646 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -111.310101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.310101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.310101 (E_RNA) where: Base-Base interactions energy: -46.609 where: short stacking energy: -45.382 Base-Backbone interact. energy: -0.606 local terms energy: -64.095118 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -394.633220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633220 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.418 local terms energy: -125.863969 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.426 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -381.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.214880 (E_RNA) where: Base-Base interactions energy: -259.296 where: short stacking energy: -113.081 Base-Backbone interact. energy: -3.152 local terms energy: -118.767212 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -374.921029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.921029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921029 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.010 local terms energy: -121.378870 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -35.699 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -371.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544146 (E_RNA) where: Base-Base interactions energy: -251.241 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.656 local terms energy: -119.647213 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -36.353 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -366.688869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.688869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.688869 (E_RNA) where: Base-Base interactions energy: -258.926 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.112 local terms energy: -107.650922 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -287.077352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.077352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.077352 (E_RNA) where: Base-Base interactions energy: -189.761 where: short stacking energy: -86.415 Base-Backbone interact. energy: -0.531 local terms energy: -96.785380 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -275.253760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.253760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.253760 (E_RNA) where: Base-Base interactions energy: -183.179 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.796 local terms energy: -91.279463 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -184.008347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.008347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.008347 (E_RNA) where: Base-Base interactions energy: -114.203 where: short stacking energy: -53.089 Base-Backbone interact. energy: 0.274 local terms energy: -70.079304 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -106.352650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.352650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.352650 (E_RNA) where: Base-Base interactions energy: -46.686 where: short stacking energy: -35.927 Base-Backbone interact. energy: -0.439 local terms energy: -59.227423 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -104.385742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.385742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.385742 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.467 local terms energy: -66.982898 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -1.500 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -403.016665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.016665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.016665 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.003 local terms energy: -132.468251 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -381.411936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.411936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.411936 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.029 local terms energy: -125.501285 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.787 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -369.644361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644361 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.323 local terms energy: -118.421988 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.316 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -359.701693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.701693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.701693 (E_RNA) where: Base-Base interactions energy: -242.463 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.388 local terms energy: -116.851490 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -33.319 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: 435 Temperature: 1.100000 Total energy: -368.539693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.539693 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.084 local terms energy: -119.176539 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -36.402 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -287.918473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.918473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918473 (E_RNA) where: Base-Base interactions energy: -189.887 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.123 local terms energy: -97.908011 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -275.892126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.892126 (E_RNA) where: Base-Base interactions energy: -184.297 where: short stacking energy: -74.206 Base-Backbone interact. energy: -0.246 local terms energy: -91.348571 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -163.354395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.354395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.354395 (E_RNA) where: Base-Base interactions energy: -89.312 where: short stacking energy: -46.256 Base-Backbone interact. energy: 2.607 local terms energy: -76.650173 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -117.406396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.406396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.406396 (E_RNA) where: Base-Base interactions energy: -40.744 where: short stacking energy: -37.985 Base-Backbone interact. energy: -0.531 local terms energy: -76.132272 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -107.165099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.165099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.165099 (E_RNA) where: Base-Base interactions energy: -29.675 where: short stacking energy: -24.235 Base-Backbone interact. energy: -0.060 local terms energy: -77.430345 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -392.956140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.956140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.956140 (E_RNA) where: Base-Base interactions energy: -270.614 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.037 local terms energy: -122.305374 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -380.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.306646 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.063 local terms energy: -119.729074 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.289 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -363.164028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.164028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164028 (E_RNA) where: Base-Base interactions energy: -243.581 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.020 local terms energy: -119.563231 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -380.277701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.277701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.277701 (E_RNA) where: Base-Base interactions energy: -264.860 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.025 local terms energy: -115.393112 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -358.490856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.490856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.490856 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -105.677 Base-Backbone interact. energy: 0.064 local terms energy: -120.503781 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -302.057839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.057839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.057839 (E_RNA) where: Base-Base interactions energy: -196.198 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.056 local terms energy: -105.803761 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -233.385121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.385121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.385121 (E_RNA) where: Base-Base interactions energy: -152.533 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.979 local terms energy: -79.873045 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -14.717 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -175.224850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.224850 (E_RNA) where: Base-Base interactions energy: -97.189 where: short stacking energy: -53.177 Base-Backbone interact. energy: -0.375 local terms energy: -77.661669 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -114.601159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.601159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.601159 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -35.687 Base-Backbone interact. energy: 0.746 local terms energy: -68.223274 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -112.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.973547 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -36.062 Base-Backbone interact. energy: -0.196 local terms energy: -73.053117 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -8.450 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.533662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.533662 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.001 local terms energy: -123.433402 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -33.134 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -380.539432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.539432 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.613 local terms energy: -120.606764 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -372.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859922 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -110.063 Base-Backbone interact. energy: -0.985 local terms energy: -124.321215 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -365.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.671891 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.061 local terms energy: -123.665695 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -35.759 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -364.120634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.120634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.120634 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -109.475 Base-Backbone interact. energy: -0.020 local terms energy: -113.612585 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -17.207 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -305.231039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.231039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.231039 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.008 local terms energy: -102.567587 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -31.626 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -225.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.472805 (E_RNA) where: Base-Base interactions energy: -146.760 where: short stacking energy: -60.348 Base-Backbone interact. energy: 0.216 local terms energy: -78.928170 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -178.063741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.063741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.063741 (E_RNA) where: Base-Base interactions energy: -104.284 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.581 local terms energy: -73.199487 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -109.921150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.921150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.921150 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.011 local terms energy: -65.468444 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -111.525283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.525283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.525283 (E_RNA) where: Base-Base interactions energy: -46.800 where: short stacking energy: -31.853 Base-Backbone interact. energy: -0.262 local terms energy: -64.463925 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -388.765593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.765593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.765593 (E_RNA) where: Base-Base interactions energy: -267.198 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.293 local terms energy: -121.274639 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -387.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.432040 (E_RNA) where: Base-Base interactions energy: -272.615 where: short stacking energy: -121.115 Base-Backbone interact. energy: -0.518 local terms energy: -114.299217 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -369.296651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.296651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296651 (E_RNA) where: Base-Base interactions energy: -240.305 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.127 local terms energy: -128.864745 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.842 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -363.475661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.475661 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.729 local terms energy: -117.400565 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -361.286530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.286530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286530 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.283 local terms energy: -116.559232 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -297.174588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.174588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.174588 (E_RNA) where: Base-Base interactions energy: -195.066 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.220 local terms energy: -101.889209 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -269.502290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502290 (E_RNA) where: Base-Base interactions energy: -193.630 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.206 local terms energy: -75.665646 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -4.602 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -182.724284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.724284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.724284 (E_RNA) where: Base-Base interactions energy: -102.596 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.048 local terms energy: -80.080544 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -113.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.025099 (E_RNA) where: Base-Base interactions energy: -38.835 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.193 local terms energy: -73.997351 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -109.969863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.969863 (E_RNA) where: Base-Base interactions energy: -40.893 where: short stacking energy: -36.613 Base-Backbone interact. energy: -1.292 local terms energy: -67.784072 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.614 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -384.056438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.056438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.056438 (E_RNA) where: Base-Base interactions energy: -258.596 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.069 local terms energy: -125.391491 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -389.650915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650915 (E_RNA) where: Base-Base interactions energy: -262.458 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.076 local terms energy: -127.116990 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.910 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -370.905015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.905015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.905015 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.016 local terms energy: -116.449391 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -14.125 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -375.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253077 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -114.062 Base-Backbone interact. energy: -0.043 local terms energy: -123.211242 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -37.604 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -364.510938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.510938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.510938 (E_RNA) where: Base-Base interactions energy: -248.122 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.100 local terms energy: -116.288729 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -274.133193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.133193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.133193 (E_RNA) where: Base-Base interactions energy: -170.927 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.825 local terms energy: -102.381665 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -274.059319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.059319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.059319 (E_RNA) where: Base-Base interactions energy: -177.251 where: short stacking energy: -76.881 Base-Backbone interact. energy: -0.021 local terms energy: -96.786909 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -173.430206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.430206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.430206 (E_RNA) where: Base-Base interactions energy: -91.175 where: short stacking energy: -56.493 Base-Backbone interact. energy: -0.389 local terms energy: -81.866627 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -7.462 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -117.479926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.479926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.479926 (E_RNA) where: Base-Base interactions energy: -50.076 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.401 local terms energy: -67.002955 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -105.553611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.553611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.553611 (E_RNA) where: Base-Base interactions energy: -34.206 where: short stacking energy: -25.334 Base-Backbone interact. energy: 0.751 local terms energy: -72.098641 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.502 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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -394.549493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.549493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549493 (E_RNA) where: Base-Base interactions energy: -270.327 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.153 local terms energy: -124.069389 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -382.207581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.207581 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.130 local terms energy: -125.665135 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -370.384084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384084 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.168 local terms energy: -120.599039 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -368.764460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.764460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.764460 (E_RNA) where: Base-Base interactions energy: -255.643 where: short stacking energy: -109.945 Base-Backbone interact. energy: -0.137 local terms energy: -112.984312 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -358.914882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.914882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.914882 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.118 local terms energy: -114.112799 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -288.567829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.567829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.567829 (E_RNA) where: Base-Base interactions energy: -195.002 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.188 local terms energy: -93.378026 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -281.054131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.054131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.054131 (E_RNA) where: Base-Base interactions energy: -176.804 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.133 local terms energy: -104.116564 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -203.373373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.373373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.373373 (E_RNA) where: Base-Base interactions energy: -115.054 where: short stacking energy: -52.327 Base-Backbone interact. energy: 0.916 local terms energy: -89.236032 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -152.677490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.677490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.677490 (E_RNA) where: Base-Base interactions energy: -83.188 where: short stacking energy: -38.024 Base-Backbone interact. energy: 0.930 local terms energy: -70.419942 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -104.068815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.068815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068815 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -38.453 Base-Backbone interact. energy: -0.157 local terms energy: -64.549679 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -386.966121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.966121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.966121 (E_RNA) where: Base-Base interactions energy: -271.913 where: short stacking energy: -122.965 Base-Backbone interact. energy: 2.046 local terms energy: -117.098994 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -385.092821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.092821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.092821 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.016 local terms energy: -119.979039 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -371.123980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.123980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123980 (E_RNA) where: Base-Base interactions energy: -247.876 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.129 local terms energy: -123.118091 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -365.738383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738383 (E_RNA) where: Base-Base interactions energy: -242.363 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.156 local terms energy: -123.219823 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -363.100685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.100685 (E_RNA) where: Base-Base interactions energy: -254.403 where: short stacking energy: -114.735 Base-Backbone interact. energy: -0.165 local terms energy: -108.531998 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.493 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -283.485814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485814 (E_RNA) where: Base-Base interactions energy: -190.454 where: short stacking energy: -86.006 Base-Backbone interact. energy: -0.495 local terms energy: -92.537232 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -287.819411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.819411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.819411 (E_RNA) where: Base-Base interactions energy: -186.940 where: short stacking energy: -92.491 Base-Backbone interact. energy: -1.590 local terms energy: -99.290381 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -227.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.339191 (E_RNA) where: Base-Base interactions energy: -136.665 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.844 local terms energy: -89.830160 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -196.685804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.685804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.685804 (E_RNA) where: Base-Base interactions energy: -124.607 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.537 local terms energy: -71.541763 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -107.120355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.120355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.120355 (E_RNA) where: Base-Base interactions energy: -29.226 where: short stacking energy: -23.605 Base-Backbone interact. energy: 1.737 local terms energy: -79.630818 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -399.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.534028 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.051 local terms energy: -130.599207 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -378.404255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.404255 (E_RNA) where: Base-Base interactions energy: -255.369 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.309 local terms energy: -122.726741 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -373.947523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.947523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.947523 (E_RNA) where: Base-Base interactions energy: -251.965 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.915 local terms energy: -121.067150 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -382.124124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.124124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124124 (E_RNA) where: Base-Base interactions energy: -261.114 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.523 local terms energy: -120.487365 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -372.363481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.363481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.363481 (E_RNA) where: Base-Base interactions energy: -255.373 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.038 local terms energy: -116.952921 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -301.407559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.407559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.407559 (E_RNA) where: Base-Base interactions energy: -199.421 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.464 local terms energy: -101.522058 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -26.027 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -305.152308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.152308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.152308 (E_RNA) where: Base-Base interactions energy: -194.845 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.598 local terms energy: -109.709876 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -210.856277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.856277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.856277 (E_RNA) where: Base-Base interactions energy: -122.519 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.182 local terms energy: -88.154710 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -264.020132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.020132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.020132 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -76.645 Base-Backbone interact. energy: 1.059 local terms energy: -83.406157 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -22.212 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -114.246867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.246867 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.409 local terms energy: -75.048817 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -4.946 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -392.818392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.818392 (E_RNA) where: Base-Base interactions energy: -267.585 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.166 local terms energy: -125.067972 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.778 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -392.010627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.010627 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.577 local terms energy: -124.759916 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -381.142216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.142216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.142216 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -121.084 Base-Backbone interact. energy: 0.046 local terms energy: -113.353512 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -384.927062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.927062 (E_RNA) where: Base-Base interactions energy: -266.262 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.379 local terms energy: -118.285781 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -360.891515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.891515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.891515 (E_RNA) where: Base-Base interactions energy: -247.209 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.000 local terms energy: -113.682462 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -323.019515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.019515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.019515 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.006 local terms energy: -113.161646 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -27.933 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -287.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.985442 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.399 local terms energy: -98.403135 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -285.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.036052 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.382 local terms energy: -91.305925 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -218.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.662865 (E_RNA) where: Base-Base interactions energy: -146.676 where: short stacking energy: -56.733 Base-Backbone interact. energy: -0.216 local terms energy: -71.771053 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -107.739899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.739899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.739899 (E_RNA) where: Base-Base interactions energy: -41.568 where: short stacking energy: -34.427 Base-Backbone interact. energy: 0.897 local terms energy: -67.069696 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -392.530069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.530069 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -115.085 Base-Backbone interact. energy: 0.066 local terms energy: -120.924887 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -390.814468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814468 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.625 local terms energy: -128.162330 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -32.130 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -381.924318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924318 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.081 local terms energy: -117.252810 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.366 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -369.255777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.255777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.255777 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -113.586 Base-Backbone interact. energy: 0.480 local terms energy: -118.278778 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -360.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.922220 (E_RNA) where: Base-Base interactions energy: -240.909 where: short stacking energy: -94.991 Base-Backbone interact. energy: -0.033 local terms energy: -119.980321 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -303.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.228770 (E_RNA) where: Base-Base interactions energy: -197.342 where: short stacking energy: -91.354 Base-Backbone interact. energy: -0.199 local terms energy: -105.687919 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -302.201462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.201462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.201462 (E_RNA) where: Base-Base interactions energy: -208.407 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.058 local terms energy: -93.736007 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -26.422 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: 444 Temperature: 1.250000 Total energy: -284.684964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.684964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.684964 (E_RNA) where: Base-Base interactions energy: -190.502 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.104 local terms energy: -94.078713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -11.613 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -203.522066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.522066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.522066 (E_RNA) where: Base-Base interactions energy: -110.925 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.682 local terms energy: -91.915101 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -112.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.165671 (E_RNA) where: Base-Base interactions energy: -37.446 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.010 local terms energy: -74.709256 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -5.940 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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -399.101266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101266 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.001 local terms energy: -137.208244 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -384.227091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.227091 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.002 local terms energy: -120.818211 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.845 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -378.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.508080 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.287 local terms energy: -106.199937 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -369.033426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.033426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.033426 (E_RNA) where: Base-Base interactions energy: -246.218 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.563 local terms energy: -122.252177 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -16.741 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: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -353.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.218972 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.065 local terms energy: -113.078001 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -315.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.427989 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.491 local terms energy: -100.714876 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -21.967 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -279.000551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.000551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.000551 (E_RNA) where: Base-Base interactions energy: -183.631 where: short stacking energy: -86.316 Base-Backbone interact. energy: 1.574 local terms energy: -96.943128 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -266.368179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.368179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.368179 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.939 local terms energy: -81.253684 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -214.666310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.666310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.666310 (E_RNA) where: Base-Base interactions energy: -125.240 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.141 local terms energy: -89.285116 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -114.425888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.425888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.425888 (E_RNA) where: Base-Base interactions energy: -39.688 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.051 local terms energy: -74.686939 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: 4.575 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -394.120001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.120001 (E_RNA) where: Base-Base interactions energy: -258.402 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.057 local terms energy: -135.661610 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.411 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: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -382.807460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.807460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.807460 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.008 local terms energy: -115.519761 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -372.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165025 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -106.368 Base-Backbone interact. energy: -1.148 local terms energy: -121.914697 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -367.359801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.359801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.359801 (E_RNA) where: Base-Base interactions energy: -249.435 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.002 local terms energy: -117.923436 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -315.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.313170 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.107 local terms energy: -97.320443 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -321.483010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.483010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.483010 (E_RNA) where: Base-Base interactions energy: -216.547 where: short stacking energy: -91.206 Base-Backbone interact. energy: 0.256 local terms energy: -105.192595 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -286.540884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.540884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.540884 (E_RNA) where: Base-Base interactions energy: -183.494 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.163 local terms energy: -102.883404 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -228.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.831209 (E_RNA) where: Base-Base interactions energy: -153.715 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.522 local terms energy: -74.594404 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -222.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.956693 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -57.610 Base-Backbone interact. energy: -0.076 local terms energy: -72.688704 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -109.829049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.829049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.829049 (E_RNA) where: Base-Base interactions energy: -42.649 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.711 local terms energy: -66.468352 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -389.725509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.725509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.725509 (E_RNA) where: Base-Base interactions energy: -253.665 where: short stacking energy: -113.147 Base-Backbone interact. energy: -0.017 local terms energy: -136.042895 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -35.931 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -382.765780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.765780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.765780 (E_RNA) where: Base-Base interactions energy: -265.391 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.223 local terms energy: -117.151981 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -36.049 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -377.666305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.666305 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.014 local terms energy: -121.778814 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -369.298224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.298224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.298224 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.298 local terms energy: -113.903892 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -309.341292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.341292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.341292 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.244 local terms energy: -103.439199 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -339.047572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.047572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.047572 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.005 local terms energy: -103.584361 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -11.247 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -276.883191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.883191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.883191 (E_RNA) where: Base-Base interactions energy: -192.502 where: short stacking energy: -85.102 Base-Backbone interact. energy: 0.118 local terms energy: -84.498706 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -224.906741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.906741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.906741 (E_RNA) where: Base-Base interactions energy: -131.353 where: short stacking energy: -61.914 Base-Backbone interact. energy: -0.157 local terms energy: -93.396679 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.904 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -222.751682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751682 (E_RNA) where: Base-Base interactions energy: -146.607 where: short stacking energy: -60.269 Base-Backbone interact. energy: 0.156 local terms energy: -76.300039 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -116.538727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.538727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.538727 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -31.764 Base-Backbone interact. energy: -1.311 local terms energy: -78.665076 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -2.475 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -389.255755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.255755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.255755 (E_RNA) where: Base-Base interactions energy: -267.504 where: short stacking energy: -110.015 Base-Backbone interact. energy: -1.068 local terms energy: -120.682870 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -386.677383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.677383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.677383 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -112.596 Base-Backbone interact. energy: -0.105 local terms energy: -126.271486 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -378.132773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.132773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.132773 (E_RNA) where: Base-Base interactions energy: -254.370 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.055 local terms energy: -123.707253 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -369.381478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.381478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381478 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.043 local terms energy: -115.319922 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -383.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454702 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.009 local terms energy: -127.533986 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.962 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -323.550375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.550375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.550375 (E_RNA) where: Base-Base interactions energy: -219.094 where: short stacking energy: -95.246 Base-Backbone interact. energy: -1.189 local terms energy: -103.267396 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -292.215579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.215579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.215579 (E_RNA) where: Base-Base interactions energy: -186.519 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.408 local terms energy: -105.287892 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -24.499 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -227.350413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.350413 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.303 local terms energy: -79.978067 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -14.696 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -242.900559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.900559 (E_RNA) where: Base-Base interactions energy: -149.001 where: short stacking energy: -68.721 Base-Backbone interact. energy: -1.110 local terms energy: -92.789073 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -16.761 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -110.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.756976 (E_RNA) where: Base-Base interactions energy: -51.717 where: short stacking energy: -30.912 Base-Backbone interact. energy: -1.021 local terms energy: -58.019103 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhk-d83912b3_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -399.870619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.870619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.870619 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.900 local terms energy: -132.214587 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -387.271359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.271359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.271359 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.002 local terms energy: -121.211119 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -374.564763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.564763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.564763 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.002 local terms energy: -118.000649 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -366.939228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.939228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.939228 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.401 local terms energy: -117.608593 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -359.635296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.635296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.635296 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.013 local terms energy: -110.156520 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -328.373388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.373388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373388 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.150 local terms energy: -104.219905 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -286.507604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.507604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.507604 (E_RNA) where: Base-Base interactions energy: -187.621 where: short stacking energy: -81.575 Base-Backbone interact. energy: 1.632 local terms energy: -100.518366 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -249.923113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.923113 (E_RNA) where: Base-Base interactions energy: -167.512 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.258 local terms energy: -82.152931 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -217.736735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.736735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736735 (E_RNA) where: Base-Base interactions energy: -144.045 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.059 local terms energy: -73.631865 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -130.258333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.258333 (E_RNA) where: Base-Base interactions energy: -70.598 where: short stacking energy: -37.110 Base-Backbone interact. energy: 0.272 local terms energy: -59.932287 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -4.194 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -397.795569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.795569 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.000 local terms energy: -128.681331 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -379.636321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.636321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.636321 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.095 local terms energy: -115.473392 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.210 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -372.039821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039821 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.023 local terms energy: -117.357684 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -369.004070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.004070 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.077 local terms energy: -122.131168 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -319.760993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.760993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.760993 (E_RNA) where: Base-Base interactions energy: -215.563 where: short stacking energy: -91.350 Base-Backbone interact. energy: 1.601 local terms energy: -105.799688 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -21.433 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -344.914838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.914838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.914838 (E_RNA) where: Base-Base interactions energy: -232.390 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.310 local terms energy: -112.215211 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -13.882 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -274.478522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.478522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.478522 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.334 local terms energy: -81.186616 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -23.424 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -220.215756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215756 (E_RNA) where: Base-Base interactions energy: -140.942 where: short stacking energy: -53.876 Base-Backbone interact. energy: -0.407 local terms energy: -78.866561 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -226.256350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.256350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.256350 (E_RNA) where: Base-Base interactions energy: -137.619 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.341 local terms energy: -88.295795 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -148.116746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.116746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.116746 (E_RNA) where: Base-Base interactions energy: -84.953 where: short stacking energy: -50.960 Base-Backbone interact. energy: -0.408 local terms energy: -62.755773 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -10.319 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -390.835901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.835901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.835901 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.002 local terms energy: -119.916347 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -385.293517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.293517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293517 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.019 local terms energy: -121.375398 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -373.759462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.759462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759462 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.081 local terms energy: -119.002516 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -365.703854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.703854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.703854 (E_RNA) where: Base-Base interactions energy: -251.138 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.423 local terms energy: -114.143167 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -323.565887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.565887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.565887 (E_RNA) where: Base-Base interactions energy: -224.199 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.282 local terms energy: -99.085345 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -348.424431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424431 (E_RNA) where: Base-Base interactions energy: -243.285 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.695 local terms energy: -104.444052 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -276.838618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.838618 (E_RNA) where: Base-Base interactions energy: -182.333 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.203 local terms energy: -94.302832 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -244.314473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.314473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.314473 (E_RNA) where: Base-Base interactions energy: -149.817 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.258 local terms energy: -94.240314 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -169.244594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.244594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.244594 (E_RNA) where: Base-Base interactions energy: -102.401 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.970 local terms energy: -65.873351 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -142.632805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.632805 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -35.746 Base-Backbone interact. energy: -1.146 local terms energy: -69.454880 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 2.119 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)